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/rep29-b5b1efc5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep29-b5b1efc5/inputs/seq.fa: 1 curr_seq: _GGCUUCAACAACCCCGUAGGUUGGGCCGAAAGGCAGCGAAUCUACUGGAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUUCAACAACCCCGUAGGUUGGGCCGAAAGGCAGCGAAUCUACUGGAGCC 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 52 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 52.000000 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/rep29-b5b1efc5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep29-b5b1efc5/inputs/seq.fa: 1 curr_seq: _GGCUUCAACAACCCCGUAGGUUGGGCCGAAAGGCAGCGAAUCUACUGGAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUUCAACAACCCCGUAGGUUGGGCCGAAAGGCAGCGAAUCUACUGGAGCC 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 52 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 52.000000 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/rep29-b5b1efc5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep29-b5b1efc5/inputs/seq.fa: 1 curr_seq: _GGCUUCAACAACCCCGUAGGUUGGGCCGAAAGGCAGCGAAUCUACUGGAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUUCAACAACCCCGUAGGUUGGGCCGAAAGGCAGCGAAUCUACUGGAGCC 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 52 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 52.000000 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/rep29-b5b1efc5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep29-b5b1efc5/inputs/seq.fa: 1 curr_seq: _GGCUUCAACAACCCCGUAGGUUGGGCCGAAAGGCAGCGAAUCUACUGGAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUUCAACAACCCCGUAGGUUGGGCCGAAAGGCAGCGAAUCUACUGGAGCC 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 52 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 52.000000 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/rep29-b5b1efc5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep29-b5b1efc5/inputs/seq.fa: 1 curr_seq: _GGCUUCAACAACCCCGUAGGUUGGGCCGAAAGGCAGCGAAUCUACUGGAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUUCAACAACCCCGUAGGUUGGGCCGAAAGGCAGCGAAUCUACUGGAGCC 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 52 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 52.000000 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/rep29-b5b1efc5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep29-b5b1efc5/inputs/seq.fa: 1 curr_seq: _GGCUUCAACAACCCCGUAGGUUGGGCCGAAAGGCAGCGAAUCUACUGGAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUUCAACAACCCCGUAGGUUGGGCCGAAAGGCAGCGAAUCUACUGGAGCC 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 52 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 52.000000 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/rep29-b5b1efc5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep29-b5b1efc5/inputs/seq.fa: 1 curr_seq: _GGCUUCAACAACCCCGUAGGUUGGGCCGAAAGGCAGCGAAUCUACUGGAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUUCAACAACCCCGUAGGUUGGGCCGAAAGGCAGCGAAUCUACUGGAGCC 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 52 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 52.000000 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/rep29-b5b1efc5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep29-b5b1efc5/inputs/seq.fa: 1 curr_seq: _GGCUUCAACAACCCCGUAGGUUGGGCCGAAAGGCAGCGAAUCUACUGGAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUUCAACAACCCCGUAGGUUGGGCCGAAAGGCAGCGAAUCUACUGGAGCC 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 52 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 52.000000 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/rep29-b5b1efc5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep29-b5b1efc5/inputs/seq.fa: 1 curr_seq: _GGCUUCAACAACCCCGUAGGUUGGGCCGAAAGGCAGCGAAUCUACUGGAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUUCAACAACCCCGUAGGUUGGGCCGAAAGGCAGCGAAUCUACUGGAGCC 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 52 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 52.000000 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/rep29-b5b1efc5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rep29-b5b1efc5/inputs/seq.fa: 1 curr_seq: _GGCUUCAACAACCCCGUAGGUUGGGCCGAAAGGCAGCGAAUCUACUGGAGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCUUCAACAACCCCGUAGGUUGGGCCGAAAGGCAGCGAAUCUACUGGAGCC 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 52 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: 265 n_atoms_counter: 265 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 52.000000 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: -212.367593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.367593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.367593 (E_RNA) where: Base-Base interactions energy: -9.642 where: short stacking energy: -9.642 Base-Backbone interact. energy: -0.000 local terms energy: -202.725714 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -43.673 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -212.367593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.367593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.367593 (E_RNA) where: Base-Base interactions energy: -9.642 where: short stacking energy: -9.642 Base-Backbone interact. energy: -0.000 local terms energy: -202.725714 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -43.673 tors. eta vs tors. theta energy: -22.934 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: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -212.367593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.367593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.367593 (E_RNA) where: Base-Base interactions energy: -9.642 where: short stacking energy: -9.642 Base-Backbone interact. energy: -0.000 local terms energy: -202.725714 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -43.673 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -212.367593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.367593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.367593 (E_RNA) where: Base-Base interactions energy: -9.642 where: short stacking energy: -9.642 Base-Backbone interact. energy: -0.000 local terms energy: -202.725714 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -43.673 tors. eta vs tors. theta energy: -22.934 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -212.367593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.367593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.367593 (E_RNA) where: Base-Base interactions energy: -9.642 where: short stacking energy: -9.642 Base-Backbone interact. energy: -0.000 local terms energy: -202.725714 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -43.673 tors. eta vs tors. theta energy: -22.934 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: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -212.367593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.367593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.367593 (E_RNA) where: Base-Base interactions energy: -9.642 where: short stacking energy: -9.642 Base-Backbone interact. energy: -0.000 local terms energy: -202.725714 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -43.673 tors. eta vs tors. theta energy: -22.934 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -212.367593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.367593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.367593 (E_RNA) where: Base-Base interactions energy: -9.642 where: short stacking energy: -9.642 Base-Backbone interact. energy: -0.000 local terms energy: -202.725714 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -43.673 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -212.367593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.367593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.367593 (E_RNA) where: Base-Base interactions energy: -9.642 where: short stacking energy: -9.642 Base-Backbone interact. energy: -0.000 local terms energy: -202.725714 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -43.673 tors. eta vs tors. theta energy: -22.934 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -212.367593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.367593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.367593 (E_RNA) where: Base-Base interactions energy: -9.642 where: short stacking energy: -9.642 Base-Backbone interact. energy: -0.000 local terms energy: -202.725714 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -43.673 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -212.367593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.367593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.367593 (E_RNA) where: Base-Base interactions energy: -9.642 where: short stacking energy: -9.642 Base-Backbone interact. energy: -0.000 local terms energy: -202.725714 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -43.673 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -346.989815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.989815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.989815 (E_RNA) where: Base-Base interactions energy: -164.844 where: short stacking energy: -146.186 Base-Backbone interact. energy: -0.099 local terms energy: -182.047000 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -288.742684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.742684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.742684 (E_RNA) where: Base-Base interactions energy: -130.320 where: short stacking energy: -124.221 Base-Backbone interact. energy: -0.076 local terms energy: -158.346504 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -30.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -271.786876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.786876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.786876 (E_RNA) where: Base-Base interactions energy: -128.459 where: short stacking energy: -100.787 Base-Backbone interact. energy: -0.135 local terms energy: -143.192882 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -278.461821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.461821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.461821 (E_RNA) where: Base-Base interactions energy: -122.830 where: short stacking energy: -102.348 Base-Backbone interact. energy: -0.297 local terms energy: -155.334707 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -25.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -235.025793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.025793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.025793 (E_RNA) where: Base-Base interactions energy: -98.990 where: short stacking energy: -95.266 Base-Backbone interact. energy: -0.140 local terms energy: -135.895333 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -19.554 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -239.138846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.138846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.138846 (E_RNA) where: Base-Base interactions energy: -104.894 where: short stacking energy: -95.016 Base-Backbone interact. energy: -0.315 local terms energy: -133.929380 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -211.438053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.438053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.438053 (E_RNA) where: Base-Base interactions energy: -9.587 where: short stacking energy: -9.587 Base-Backbone interact. energy: -0.000 local terms energy: -201.851090 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -43.599 tors. eta vs tors. theta energy: -22.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -211.475095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.475095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.475095 (E_RNA) where: Base-Base interactions energy: -9.587 where: short stacking energy: -9.587 Base-Backbone interact. energy: -0.000 local terms energy: -201.888332 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -43.636 tors. eta vs tors. theta energy: -22.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -211.474890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.474890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.474890 (E_RNA) where: Base-Base interactions energy: -9.587 where: short stacking energy: -9.587 Base-Backbone interact. energy: -0.000 local terms energy: -201.888332 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -43.636 tors. eta vs tors. theta energy: -22.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -211.474681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.474681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.474681 (E_RNA) where: Base-Base interactions energy: -9.586 where: short stacking energy: -9.586 Base-Backbone interact. energy: -0.000 local terms energy: -201.888332 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -43.636 tors. eta vs tors. theta energy: -22.841 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -361.828973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.828973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.828973 (E_RNA) where: Base-Base interactions energy: -185.284 where: short stacking energy: -147.406 Base-Backbone interact. energy: -0.167 local terms energy: -176.377990 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -441.487463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.487463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.487463 (E_RNA) where: Base-Base interactions energy: -287.098 where: short stacking energy: -133.880 Base-Backbone interact. energy: -0.647 local terms energy: -153.742344 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -276.977788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.977788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.977788 (E_RNA) where: Base-Base interactions energy: -126.542 where: short stacking energy: -101.130 Base-Backbone interact. energy: -1.592 local terms energy: -148.843860 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -15.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -355.063901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.063901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.063901 (E_RNA) where: Base-Base interactions energy: -211.423 where: short stacking energy: -124.523 Base-Backbone interact. energy: 1.216 local terms energy: -144.856301 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -26.587 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: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -279.203345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.203345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.203345 (E_RNA) where: Base-Base interactions energy: -146.537 where: short stacking energy: -106.645 Base-Backbone interact. energy: 1.505 local terms energy: -134.171148 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -21.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -238.568387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.568387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.568387 (E_RNA) where: Base-Base interactions energy: -132.192 where: short stacking energy: -85.648 Base-Backbone interact. energy: -1.253 local terms energy: -105.123541 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -10.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -202.961256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.961256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.961256 (E_RNA) where: Base-Base interactions energy: -82.233 where: short stacking energy: -78.306 Base-Backbone interact. energy: 0.108 local terms energy: -120.835808 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -13.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -230.490737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.490737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.490737 (E_RNA) where: Base-Base interactions energy: -107.002 where: short stacking energy: -75.992 Base-Backbone interact. energy: 1.219 local terms energy: -124.707347 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -10.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -192.880036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.880036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.880036 (E_RNA) where: Base-Base interactions energy: -86.914 where: short stacking energy: -83.438 Base-Backbone interact. energy: -0.369 local terms energy: -105.597067 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -11.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -156.302979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.302979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.302979 (E_RNA) where: Base-Base interactions energy: -67.587 where: short stacking energy: -56.978 Base-Backbone interact. energy: -0.385 local terms energy: -88.331480 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: 1.314 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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -496.468275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.468275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.468275 (E_RNA) where: Base-Base interactions energy: -336.843 where: short stacking energy: -143.161 Base-Backbone interact. energy: -1.582 local terms energy: -158.043588 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -334.255719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.255719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.255719 (E_RNA) where: Base-Base interactions energy: -167.383 where: short stacking energy: -118.179 Base-Backbone interact. energy: 0.343 local terms energy: -167.216163 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -416.252713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.252713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.252713 (E_RNA) where: Base-Base interactions energy: -268.468 where: short stacking energy: -148.551 Base-Backbone interact. energy: 1.857 local terms energy: -149.642274 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -300.735658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.735658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.735658 (E_RNA) where: Base-Base interactions energy: -170.139 where: short stacking energy: -101.419 Base-Backbone interact. energy: -0.978 local terms energy: -129.618220 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -21.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -255.104529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.104529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.104529 (E_RNA) where: Base-Base interactions energy: -127.609 where: short stacking energy: -84.007 Base-Backbone interact. energy: -0.450 local terms energy: -127.046013 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -10.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -275.011689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.011689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.011689 (E_RNA) where: Base-Base interactions energy: -137.486 where: short stacking energy: -104.765 Base-Backbone interact. energy: 0.646 local terms energy: -138.171824 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -272.039829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.039829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.039829 (E_RNA) where: Base-Base interactions energy: -155.602 where: short stacking energy: -91.193 Base-Backbone interact. energy: 0.493 local terms energy: -116.930769 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -13.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -182.561191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.561191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.561191 (E_RNA) where: Base-Base interactions energy: -96.533 where: short stacking energy: -73.439 Base-Backbone interact. energy: -0.230 local terms energy: -85.798231 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: 1.708 tors. eta vs tors. theta energy: 0.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -164.552654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.552654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.552654 (E_RNA) where: Base-Base interactions energy: -82.965 where: short stacking energy: -68.792 Base-Backbone interact. energy: -1.016 local terms energy: -80.571390 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -0.374 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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -206.673478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.673478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.673478 (E_RNA) where: Base-Base interactions energy: -110.407 where: short stacking energy: -64.964 Base-Backbone interact. energy: -0.277 local terms energy: -95.988573 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -3.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -500.492421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.492421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.492421 (E_RNA) where: Base-Base interactions energy: -331.319 where: short stacking energy: -141.133 Base-Backbone interact. energy: -0.672 local terms energy: -168.502067 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -30.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -406.985335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.985335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.985335 (E_RNA) where: Base-Base interactions energy: -240.407 where: short stacking energy: -143.145 Base-Backbone interact. energy: -0.612 local terms energy: -165.965838 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -39.198 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -387.826927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.826927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.826927 (E_RNA) where: Base-Base interactions energy: -241.698 where: short stacking energy: -132.467 Base-Backbone interact. energy: -0.801 local terms energy: -145.327473 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -327.948987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.948987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.948987 (E_RNA) where: Base-Base interactions energy: -194.924 where: short stacking energy: -112.460 Base-Backbone interact. energy: -2.180 local terms energy: -130.845071 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -35.409 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -20.758 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: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -297.389805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.389805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.389805 (E_RNA) where: Base-Base interactions energy: -169.813 where: short stacking energy: -88.664 Base-Backbone interact. energy: -0.226 local terms energy: -127.350929 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -10.468 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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -316.744698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.744698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.744698 (E_RNA) where: Base-Base interactions energy: -192.055 where: short stacking energy: -89.938 Base-Backbone interact. energy: 0.033 local terms energy: -124.722695 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -11.853 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: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -231.214120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.214120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.214120 (E_RNA) where: Base-Base interactions energy: -118.712 where: short stacking energy: -75.198 Base-Backbone interact. energy: 3.173 local terms energy: -115.674606 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -16.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -185.759785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.759785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.759785 (E_RNA) where: Base-Base interactions energy: -64.088 where: short stacking energy: -52.944 Base-Backbone interact. energy: -0.208 local terms energy: -121.463563 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -8.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -219.644773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.644773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.644773 (E_RNA) where: Base-Base interactions energy: -118.074 where: short stacking energy: -62.600 Base-Backbone interact. energy: -0.889 local terms energy: -100.681931 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -2.096 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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -150.373554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.373554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.373554 (E_RNA) where: Base-Base interactions energy: -52.612 where: short stacking energy: -49.966 Base-Backbone interact. energy: 0.870 local terms energy: -98.631329 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: 2.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -525.799637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.799637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.799637 (E_RNA) where: Base-Base interactions energy: -355.416 where: short stacking energy: -152.879 Base-Backbone interact. energy: -0.501 local terms energy: -169.882497 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -30.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -415.577814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.577814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.577814 (E_RNA) where: Base-Base interactions energy: -253.786 where: short stacking energy: -130.011 Base-Backbone interact. energy: -1.506 local terms energy: -160.286047 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -30.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -431.857351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.857351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.857351 (E_RNA) where: Base-Base interactions energy: -272.864 where: short stacking energy: -116.191 Base-Backbone interact. energy: 0.270 local terms energy: -159.263215 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -22.696 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: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -340.531876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.531876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.531876 (E_RNA) where: Base-Base interactions energy: -199.421 where: short stacking energy: -109.745 Base-Backbone interact. energy: -0.292 local terms energy: -140.818134 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -380.833506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.833506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.833506 (E_RNA) where: Base-Base interactions energy: -240.921 where: short stacking energy: -118.208 Base-Backbone interact. energy: -0.195 local terms energy: -139.716956 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -260.955861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.955861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.955861 (E_RNA) where: Base-Base interactions energy: -134.180 where: short stacking energy: -92.420 Base-Backbone interact. energy: -0.279 local terms energy: -126.496418 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -36.523 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -15.188 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: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -233.611928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.611928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.611928 (E_RNA) where: Base-Base interactions energy: -110.503 where: short stacking energy: -98.869 Base-Backbone interact. energy: 1.736 local terms energy: -124.844630 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -16.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -184.455059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.455059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.455059 (E_RNA) where: Base-Base interactions energy: -76.500 where: short stacking energy: -69.458 Base-Backbone interact. energy: 0.889 local terms energy: -108.844040 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -5.456 tors. eta vs tors. theta energy: -11.776 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: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -248.373489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.373489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.373489 (E_RNA) where: Base-Base interactions energy: -133.063 where: short stacking energy: -63.325 Base-Backbone interact. energy: -1.275 local terms energy: -114.035284 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -6.364 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -174.750466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.750466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.750466 (E_RNA) where: Base-Base interactions energy: -88.106 where: short stacking energy: -50.042 Base-Backbone interact. energy: 0.024 local terms energy: -86.668730 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: 9.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -510.048188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.048188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.048188 (E_RNA) where: Base-Base interactions energy: -334.895 where: short stacking energy: -146.760 Base-Backbone interact. energy: -1.495 local terms energy: -173.658426 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -456.033488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.033488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.033488 (E_RNA) where: Base-Base interactions energy: -294.350 where: short stacking energy: -148.086 Base-Backbone interact. energy: -0.363 local terms energy: -161.321207 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -394.682580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.682580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.682580 (E_RNA) where: Base-Base interactions energy: -242.802 where: short stacking energy: -134.080 Base-Backbone interact. energy: -1.466 local terms energy: -150.414264 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -458.074583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.074583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.074583 (E_RNA) where: Base-Base interactions energy: -302.414 where: short stacking energy: -138.637 Base-Backbone interact. energy: -0.850 local terms energy: -154.810649 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -30.612 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: 7 Temperature: 1.100000 Total energy: -343.773283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.773283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.773283 (E_RNA) where: Base-Base interactions energy: -202.203 where: short stacking energy: -104.633 Base-Backbone interact. energy: -0.525 local terms energy: -141.045153 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -23.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -231.990259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.990259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.990259 (E_RNA) where: Base-Base interactions energy: -107.171 where: short stacking energy: -72.040 Base-Backbone interact. energy: -0.299 local terms energy: -124.519731 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -6.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -223.783943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.783943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.783943 (E_RNA) where: Base-Base interactions energy: -108.600 where: short stacking energy: -97.110 Base-Backbone interact. energy: 0.307 local terms energy: -115.491016 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -17.333 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: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -240.610845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.610845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.610845 (E_RNA) where: Base-Base interactions energy: -139.165 where: short stacking energy: -61.394 Base-Backbone interact. energy: 0.243 local terms energy: -101.688828 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -3.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -177.292466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.292466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.292466 (E_RNA) where: Base-Base interactions energy: -82.870 where: short stacking energy: -71.207 Base-Backbone interact. energy: -0.374 local terms energy: -94.048872 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -9.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -209.297492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.297492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.297492 (E_RNA) where: Base-Base interactions energy: -123.034 where: short stacking energy: -66.539 Base-Backbone interact. energy: -0.802 local terms energy: -85.461674 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -3.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -509.215886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.215886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.215886 (E_RNA) where: Base-Base interactions energy: -346.361 where: short stacking energy: -144.382 Base-Backbone interact. energy: -0.462 local terms energy: -162.392902 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -32.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -478.219685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.219685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.219685 (E_RNA) where: Base-Base interactions energy: -307.072 where: short stacking energy: -137.903 Base-Backbone interact. energy: -0.429 local terms energy: -170.718263 where: bonds (distance) C4'-P energy: -33.839 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -486.923705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.923705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.923705 (E_RNA) where: Base-Base interactions energy: -318.311 where: short stacking energy: -134.950 Base-Backbone interact. energy: -1.494 local terms energy: -167.119232 where: bonds (distance) C4'-P energy: -34.351 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -36.354 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: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -361.555257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.555257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.555257 (E_RNA) where: Base-Base interactions energy: -205.260 where: short stacking energy: -111.851 Base-Backbone interact. energy: -1.248 local terms energy: -155.047751 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -27.491 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: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -355.484551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.484551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.484551 (E_RNA) where: Base-Base interactions energy: -241.317 where: short stacking energy: -117.610 Base-Backbone interact. energy: -0.042 local terms energy: -114.126029 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -18.087 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: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -304.085219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.085219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.085219 (E_RNA) where: Base-Base interactions energy: -167.027 where: short stacking energy: -97.121 Base-Backbone interact. energy: -0.856 local terms energy: -136.202342 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -18.993 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: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -257.645316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.645316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.645316 (E_RNA) where: Base-Base interactions energy: -138.186 where: short stacking energy: -95.561 Base-Backbone interact. energy: 0.023 local terms energy: -119.482456 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -14.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -251.923125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.923125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.923125 (E_RNA) where: Base-Base interactions energy: -132.947 where: short stacking energy: -74.579 Base-Backbone interact. energy: 1.160 local terms energy: -120.136499 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -11.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -176.037229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.037229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.037229 (E_RNA) where: Base-Base interactions energy: -64.063 where: short stacking energy: -64.003 Base-Backbone interact. energy: -0.372 local terms energy: -111.602523 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -5.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -162.748036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.748036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.748036 (E_RNA) where: Base-Base interactions energy: -60.417 where: short stacking energy: -57.467 Base-Backbone interact. energy: 0.719 local terms energy: -103.050291 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -0.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -514.642765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.642765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.642765 (E_RNA) where: Base-Base interactions energy: -346.569 where: short stacking energy: -149.676 Base-Backbone interact. energy: 0.256 local terms energy: -168.329752 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -29.228 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: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -481.290640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.290640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.290640 (E_RNA) where: Base-Base interactions energy: -324.258 where: short stacking energy: -134.466 Base-Backbone interact. energy: -1.296 local terms energy: -155.736362 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -29.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -479.156829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.156829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.156829 (E_RNA) where: Base-Base interactions energy: -338.309 where: short stacking energy: -134.303 Base-Backbone interact. energy: -0.740 local terms energy: -140.107535 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -18.785 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: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -384.285108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.285108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.285108 (E_RNA) where: Base-Base interactions energy: -244.274 where: short stacking energy: -121.261 Base-Backbone interact. energy: -1.223 local terms energy: -138.788213 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -20.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -331.104260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.104260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.104260 (E_RNA) where: Base-Base interactions energy: -193.411 where: short stacking energy: -105.965 Base-Backbone interact. energy: -0.193 local terms energy: -137.499433 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -19.033 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: 9 Temperature: 1.150000 Total energy: -320.370877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.370877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.370877 (E_RNA) where: Base-Base interactions energy: -180.849 where: short stacking energy: -89.560 Base-Backbone interact. energy: -0.543 local terms energy: -138.978353 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -283.708672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.708672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.708672 (E_RNA) where: Base-Base interactions energy: -151.778 where: short stacking energy: -102.652 Base-Backbone interact. energy: -0.035 local terms energy: -131.895831 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -23.550 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: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -256.964291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.964291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.964291 (E_RNA) where: Base-Base interactions energy: -147.254 where: short stacking energy: -70.933 Base-Backbone interact. energy: -0.991 local terms energy: -108.719279 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -8.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -192.271856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.271856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.271856 (E_RNA) where: Base-Base interactions energy: -72.557 where: short stacking energy: -65.812 Base-Backbone interact. energy: 1.873 local terms energy: -121.587595 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -14.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -174.594451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.594451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.594451 (E_RNA) where: Base-Base interactions energy: -91.189 where: short stacking energy: -68.383 Base-Backbone interact. energy: -0.379 local terms energy: -83.026591 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: 4.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -519.199623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.199623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.199623 (E_RNA) where: Base-Base interactions energy: -346.731 where: short stacking energy: -158.103 Base-Backbone interact. energy: -0.435 local terms energy: -172.033112 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -490.903535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.903535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.903535 (E_RNA) where: Base-Base interactions energy: -329.927 where: short stacking energy: -149.393 Base-Backbone interact. energy: -1.561 local terms energy: -159.415373 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -37.551 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -495.844156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.844156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.844156 (E_RNA) where: Base-Base interactions energy: -344.779 where: short stacking energy: -148.051 Base-Backbone interact. energy: -0.740 local terms energy: -150.325110 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -27.480 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: 10 Temperature: 1.050000 Total energy: -400.127811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.127811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.127811 (E_RNA) where: Base-Base interactions energy: -273.062 where: short stacking energy: -92.228 Base-Backbone interact. energy: -0.250 local terms energy: -126.815787 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -15.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -309.090403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.090403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.090403 (E_RNA) where: Base-Base interactions energy: -171.324 where: short stacking energy: -83.966 Base-Backbone interact. energy: -0.889 local terms energy: -136.877677 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -14.078 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: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -315.577963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.577963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.577963 (E_RNA) where: Base-Base interactions energy: -185.564 where: short stacking energy: -102.828 Base-Backbone interact. energy: -0.452 local terms energy: -129.562308 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -19.367 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: 10 Temperature: 1.200000 Total energy: -281.516517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.516517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.516517 (E_RNA) where: Base-Base interactions energy: -156.066 where: short stacking energy: -89.820 Base-Backbone interact. energy: -0.412 local terms energy: -125.038656 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -16.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -223.906005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.906005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.906005 (E_RNA) where: Base-Base interactions energy: -104.660 where: short stacking energy: -63.709 Base-Backbone interact. energy: -0.482 local terms energy: -118.764118 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -5.676 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: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -174.947006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.947006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.947006 (E_RNA) where: Base-Base interactions energy: -71.245 where: short stacking energy: -67.959 Base-Backbone interact. energy: -0.608 local terms energy: -103.093509 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -7.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -180.585786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.585786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.585786 (E_RNA) where: Base-Base interactions energy: -57.341 where: short stacking energy: -56.702 Base-Backbone interact. energy: -0.208 local terms energy: -123.036814 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -12.184 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: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -522.967357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.967357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.967357 (E_RNA) where: Base-Base interactions energy: -355.014 where: short stacking energy: -152.726 Base-Backbone interact. energy: -0.473 local terms energy: -167.479947 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -490.704791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.704791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.704791 (E_RNA) where: Base-Base interactions energy: -346.770 where: short stacking energy: -145.530 Base-Backbone interact. energy: 1.836 local terms energy: -145.771128 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -462.283605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.283605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.283605 (E_RNA) where: Base-Base interactions energy: -301.922 where: short stacking energy: -141.167 Base-Backbone interact. energy: -0.595 local terms energy: -159.766424 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -27.168 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: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -379.859478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.859478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.859478 (E_RNA) where: Base-Base interactions energy: -239.443 where: short stacking energy: -119.986 Base-Backbone interact. energy: -0.079 local terms energy: -140.337178 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -26.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -315.943202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.943202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.943202 (E_RNA) where: Base-Base interactions energy: -180.896 where: short stacking energy: -91.532 Base-Backbone interact. energy: -0.842 local terms energy: -134.205857 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -19.111 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: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -389.500414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.500414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.500414 (E_RNA) where: Base-Base interactions energy: -249.885 where: short stacking energy: -123.229 Base-Backbone interact. energy: -1.640 local terms energy: -137.975645 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -23.437 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: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -307.700922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.700922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.700922 (E_RNA) where: Base-Base interactions energy: -180.296 where: short stacking energy: -101.425 Base-Backbone interact. energy: 0.792 local terms energy: -128.196830 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -21.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -315.999572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.999572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.999572 (E_RNA) where: Base-Base interactions energy: -173.765 where: short stacking energy: -98.096 Base-Backbone interact. energy: -1.581 local terms energy: -140.653668 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -182.327885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.327885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.327885 (E_RNA) where: Base-Base interactions energy: -74.276 where: short stacking energy: -66.987 Base-Backbone interact. energy: 0.491 local terms energy: -108.542965 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -6.351 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: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -174.504002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.504002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.504002 (E_RNA) where: Base-Base interactions energy: -53.119 where: short stacking energy: -52.536 Base-Backbone interact. energy: -0.695 local terms energy: -120.689297 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -8.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -521.471831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.471831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.471831 (E_RNA) where: Base-Base interactions energy: -354.948 where: short stacking energy: -150.286 Base-Backbone interact. energy: 0.871 local terms energy: -167.395057 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -30.716 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: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -500.756883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.756883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.756883 (E_RNA) where: Base-Base interactions energy: -328.003 where: short stacking energy: -146.877 Base-Backbone interact. energy: 0.116 local terms energy: -172.870425 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -461.196910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.196910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.196910 (E_RNA) where: Base-Base interactions energy: -304.040 where: short stacking energy: -147.100 Base-Backbone interact. energy: -1.056 local terms energy: -156.101272 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -34.851 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: 12 Temperature: 1.050000 Total energy: -410.308475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.308475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.308475 (E_RNA) where: Base-Base interactions energy: -281.905 where: short stacking energy: -127.549 Base-Backbone interact. energy: -1.237 local terms energy: -127.166982 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -15.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -432.524797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.524797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.524797 (E_RNA) where: Base-Base interactions energy: -296.610 where: short stacking energy: -135.272 Base-Backbone interact. energy: 0.502 local terms energy: -136.416355 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -28.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -324.331472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.331472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.331472 (E_RNA) where: Base-Base interactions energy: -190.900 where: short stacking energy: -95.901 Base-Backbone interact. energy: -0.124 local terms energy: -133.307466 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -22.877 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: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -340.545557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.545557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.545557 (E_RNA) where: Base-Base interactions energy: -196.752 where: short stacking energy: -88.920 Base-Backbone interact. energy: -1.000 local terms energy: -142.794282 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -24.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -298.340369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.340369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.340369 (E_RNA) where: Base-Base interactions energy: -171.765 where: short stacking energy: -97.497 Base-Backbone interact. energy: -1.112 local terms energy: -125.463627 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -18.602 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: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -180.440850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.440850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.440850 (E_RNA) where: Base-Base interactions energy: -66.890 where: short stacking energy: -65.200 Base-Backbone interact. energy: 0.211 local terms energy: -113.761971 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -11.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -150.363791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.363791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.363791 (E_RNA) where: Base-Base interactions energy: -63.085 where: short stacking energy: -59.621 Base-Backbone interact. energy: -0.894 local terms energy: -86.384345 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -1.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -530.278007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.278007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.278007 (E_RNA) where: Base-Base interactions energy: -368.670 where: short stacking energy: -146.843 Base-Backbone interact. energy: -0.577 local terms energy: -161.030906 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -36.675 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: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -509.554806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.554806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.554806 (E_RNA) where: Base-Base interactions energy: -341.298 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.137 local terms energy: -168.119499 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -34.297 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -19.571 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: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -464.391580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.391580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.391580 (E_RNA) where: Base-Base interactions energy: -310.683 where: short stacking energy: -147.081 Base-Backbone interact. energy: 0.490 local terms energy: -154.198856 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -440.512307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.512307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.512307 (E_RNA) where: Base-Base interactions energy: -299.782 where: short stacking energy: -144.561 Base-Backbone interact. energy: -0.795 local terms energy: -139.935377 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -366.779346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.779346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.779346 (E_RNA) where: Base-Base interactions energy: -262.724 where: short stacking energy: -98.681 Base-Backbone interact. energy: 0.462 local terms energy: -104.517409 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -10.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -318.832667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.832667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.832667 (E_RNA) where: Base-Base interactions energy: -186.016 where: short stacking energy: -96.265 Base-Backbone interact. energy: 0.249 local terms energy: -133.065201 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -308.798846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.798846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.798846 (E_RNA) where: Base-Base interactions energy: -181.692 where: short stacking energy: -91.104 Base-Backbone interact. energy: -0.244 local terms energy: -126.861909 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -14.140 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: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -271.833149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.833149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.833149 (E_RNA) where: Base-Base interactions energy: -160.415 where: short stacking energy: -75.215 Base-Backbone interact. energy: 2.505 local terms energy: -113.922896 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -9.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -164.255862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.255862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.255862 (E_RNA) where: Base-Base interactions energy: -71.209 where: short stacking energy: -56.346 Base-Backbone interact. energy: -0.476 local terms energy: -92.570399 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: 3.799 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: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -164.947689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.947689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.947689 (E_RNA) where: Base-Base interactions energy: -50.453 where: short stacking energy: -48.842 Base-Backbone interact. energy: -2.392 local terms energy: -112.102044 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -1.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -521.985690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.985690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.985690 (E_RNA) where: Base-Base interactions energy: -371.944 where: short stacking energy: -144.314 Base-Backbone interact. energy: -1.143 local terms energy: -148.899417 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -29.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -504.954179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.954179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.954179 (E_RNA) where: Base-Base interactions energy: -336.840 where: short stacking energy: -145.866 Base-Backbone interact. energy: -0.530 local terms energy: -167.584117 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -30.493 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: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -503.381241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.381241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.381241 (E_RNA) where: Base-Base interactions energy: -338.132 where: short stacking energy: -160.901 Base-Backbone interact. energy: -0.843 local terms energy: -164.406735 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -439.055944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.055944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.055944 (E_RNA) where: Base-Base interactions energy: -287.812 where: short stacking energy: -125.907 Base-Backbone interact. energy: -1.474 local terms energy: -149.769587 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -28.635 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: 14 Temperature: 1.100000 Total energy: -374.757840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.757840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.757840 (E_RNA) where: Base-Base interactions energy: -245.293 where: short stacking energy: -114.683 Base-Backbone interact. energy: -1.193 local terms energy: -128.271485 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -20.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -314.334007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.334007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.334007 (E_RNA) where: Base-Base interactions energy: -187.330 where: short stacking energy: -102.675 Base-Backbone interact. energy: -0.075 local terms energy: -126.928865 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -18.322 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: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -368.055109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.055109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.055109 (E_RNA) where: Base-Base interactions energy: -236.891 where: short stacking energy: -102.545 Base-Backbone interact. energy: -1.998 local terms energy: -129.166729 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -23.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -265.517392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.517392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.517392 (E_RNA) where: Base-Base interactions energy: -153.788 where: short stacking energy: -86.138 Base-Backbone interact. energy: 1.440 local terms energy: -113.168810 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -11.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -165.922171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.922171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.922171 (E_RNA) where: Base-Base interactions energy: -59.833 where: short stacking energy: -56.947 Base-Backbone interact. energy: -0.656 local terms energy: -105.432604 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: 1.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -156.116519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.116519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.116519 (E_RNA) where: Base-Base interactions energy: -48.688 where: short stacking energy: -48.688 Base-Backbone interact. energy: 0.382 local terms energy: -107.811104 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: 0.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -524.672232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.672232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.672232 (E_RNA) where: Base-Base interactions energy: -369.156 where: short stacking energy: -144.054 Base-Backbone interact. energy: 4.919 local terms energy: -160.434593 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -32.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -523.363952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.363952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.363952 (E_RNA) where: Base-Base interactions energy: -366.624 where: short stacking energy: -168.530 Base-Backbone interact. energy: -1.441 local terms energy: -155.298965 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -38.195 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: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -495.596432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.596432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.596432 (E_RNA) where: Base-Base interactions energy: -319.618 where: short stacking energy: -157.058 Base-Backbone interact. energy: -1.421 local terms energy: -174.557533 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -425.137419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.137419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.137419 (E_RNA) where: Base-Base interactions energy: -271.774 where: short stacking energy: -129.738 Base-Backbone interact. energy: -0.635 local terms energy: -152.728157 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -28.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -382.244514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.244514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.244514 (E_RNA) where: Base-Base interactions energy: -251.384 where: short stacking energy: -103.502 Base-Backbone interact. energy: -2.258 local terms energy: -128.603155 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -19.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -352.028734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.028734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.028734 (E_RNA) where: Base-Base interactions energy: -214.925 where: short stacking energy: -100.248 Base-Backbone interact. energy: -0.305 local terms energy: -136.798801 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -297.515067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.515067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.515067 (E_RNA) where: Base-Base interactions energy: -178.099 where: short stacking energy: -85.589 Base-Backbone interact. energy: -1.469 local terms energy: -117.946982 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -7.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -173.211628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.211628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.211628 (E_RNA) where: Base-Base interactions energy: -62.589 where: short stacking energy: -62.589 Base-Backbone interact. energy: 1.050 local terms energy: -111.672036 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: 0.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -269.665151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.665151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.665151 (E_RNA) where: Base-Base interactions energy: -154.037 where: short stacking energy: -90.172 Base-Backbone interact. energy: -0.414 local terms energy: -115.214414 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -21.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -197.026375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.026375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.026375 (E_RNA) where: Base-Base interactions energy: -93.199 where: short stacking energy: -58.617 Base-Backbone interact. energy: 0.279 local terms energy: -104.106253 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -6.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -546.984467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.984467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.984467 (E_RNA) where: Base-Base interactions energy: -383.129 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.767 local terms energy: -163.088183 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -43.085 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: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -513.860110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.860110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.860110 (E_RNA) where: Base-Base interactions energy: -370.911 where: short stacking energy: -136.737 Base-Backbone interact. energy: 3.338 local terms energy: -146.286893 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -27.855 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: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -473.016975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.016975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.016975 (E_RNA) where: Base-Base interactions energy: -315.231 where: short stacking energy: -143.337 Base-Backbone interact. energy: -0.756 local terms energy: -157.030038 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -33.879 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: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -417.874298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.874298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.874298 (E_RNA) where: Base-Base interactions energy: -262.390 where: short stacking energy: -131.697 Base-Backbone interact. energy: -0.880 local terms energy: -154.603592 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -380.662623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.662623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.662623 (E_RNA) where: Base-Base interactions energy: -238.036 where: short stacking energy: -109.961 Base-Backbone interact. energy: -1.823 local terms energy: -140.804290 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -21.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -365.613658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.613658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.613658 (E_RNA) where: Base-Base interactions energy: -233.924 where: short stacking energy: -105.682 Base-Backbone interact. energy: -0.075 local terms energy: -131.614919 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -23.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -202.991795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.991795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.991795 (E_RNA) where: Base-Base interactions energy: -81.967 where: short stacking energy: -80.418 Base-Backbone interact. energy: -0.207 local terms energy: -120.817412 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -18.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -263.389528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.389528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.389528 (E_RNA) where: Base-Base interactions energy: -141.887 where: short stacking energy: -81.377 Base-Backbone interact. energy: -0.093 local terms energy: -121.409073 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -12.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -203.485661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.485661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.485661 (E_RNA) where: Base-Base interactions energy: -102.188 where: short stacking energy: -61.847 Base-Backbone interact. energy: -0.173 local terms energy: -101.124211 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -6.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -194.379117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.379117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.379117 (E_RNA) where: Base-Base interactions energy: -81.056 where: short stacking energy: -53.121 Base-Backbone interact. energy: -0.037 local terms energy: -113.285959 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -2.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -542.128682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.128682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.128682 (E_RNA) where: Base-Base interactions energy: -360.747 where: short stacking energy: -170.212 Base-Backbone interact. energy: -0.767 local terms energy: -180.614852 where: bonds (distance) C4'-P energy: -35.796 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -512.128958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.128958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.128958 (E_RNA) where: Base-Base interactions energy: -362.489 where: short stacking energy: -148.297 Base-Backbone interact. energy: 0.451 local terms energy: -150.090829 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -507.576484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.576484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.576484 (E_RNA) where: Base-Base interactions energy: -356.740 where: short stacking energy: -153.877 Base-Backbone interact. energy: 0.701 local terms energy: -151.537868 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -28.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -412.937935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.937935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.937935 (E_RNA) where: Base-Base interactions energy: -268.874 where: short stacking energy: -125.887 Base-Backbone interact. energy: 3.786 local terms energy: -147.850666 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -27.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -402.366252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.366252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.366252 (E_RNA) where: Base-Base interactions energy: -247.259 where: short stacking energy: -124.155 Base-Backbone interact. energy: -2.407 local terms energy: -152.700147 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -346.914387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.914387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.914387 (E_RNA) where: Base-Base interactions energy: -220.374 where: short stacking energy: -98.981 Base-Backbone interact. energy: -0.023 local terms energy: -126.516939 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -23.332 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: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -220.289370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.289370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.289370 (E_RNA) where: Base-Base interactions energy: -105.420 where: short stacking energy: -71.834 Base-Backbone interact. energy: -0.585 local terms energy: -114.284516 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -8.579 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: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -299.327672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.327672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.327672 (E_RNA) where: Base-Base interactions energy: -190.953 where: short stacking energy: -100.780 Base-Backbone interact. energy: -1.239 local terms energy: -107.135741 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -14.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -209.230127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.230127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.230127 (E_RNA) where: Base-Base interactions energy: -107.054 where: short stacking energy: -64.832 Base-Backbone interact. energy: 3.872 local terms energy: -106.047963 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: 1.467 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: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -156.500748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.500748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.500748 (E_RNA) where: Base-Base interactions energy: -56.474 where: short stacking energy: -56.474 Base-Backbone interact. energy: -0.693 local terms energy: -99.333460 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -549.417172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.417172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.417172 (E_RNA) where: Base-Base interactions energy: -369.514 where: short stacking energy: -173.573 Base-Backbone interact. energy: -1.169 local terms energy: -178.734021 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -35.446 flat angles C4'-P-C4' energy: -36.554 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -513.609233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.609233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.609233 (E_RNA) where: Base-Base interactions energy: -360.785 where: short stacking energy: -139.773 Base-Backbone interact. energy: 2.413 local terms energy: -155.237454 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -31.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -500.352291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.352291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.352291 (E_RNA) where: Base-Base interactions energy: -351.393 where: short stacking energy: -143.145 Base-Backbone interact. energy: -0.226 local terms energy: -148.732973 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -23.068 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: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -421.087404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.087404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.087404 (E_RNA) where: Base-Base interactions energy: -270.117 where: short stacking energy: -111.597 Base-Backbone interact. energy: -1.780 local terms energy: -149.189923 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -348.615066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.615066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.615066 (E_RNA) where: Base-Base interactions energy: -208.143 where: short stacking energy: -111.705 Base-Backbone interact. energy: -0.238 local terms energy: -140.234522 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -20.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -388.169436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.169436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.169436 (E_RNA) where: Base-Base interactions energy: -236.847 where: short stacking energy: -131.046 Base-Backbone interact. energy: -0.771 local terms energy: -150.551917 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -287.487400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.487400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.487400 (E_RNA) where: Base-Base interactions energy: -156.957 where: short stacking energy: -93.377 Base-Backbone interact. energy: 4.058 local terms energy: -134.588382 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -228.062008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.062008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.062008 (E_RNA) where: Base-Base interactions energy: -106.512 where: short stacking energy: -72.005 Base-Backbone interact. energy: 0.059 local terms energy: -121.608999 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -6.556 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: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -197.209576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.209576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.209576 (E_RNA) where: Base-Base interactions energy: -75.923 where: short stacking energy: -65.880 Base-Backbone interact. energy: -0.086 local terms energy: -121.200877 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -10.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -205.877512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.877512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.877512 (E_RNA) where: Base-Base interactions energy: -124.499 where: short stacking energy: -53.610 Base-Backbone interact. energy: 0.642 local terms energy: -82.020868 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: 5.813 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: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -563.560415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.560415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.560415 (E_RNA) where: Base-Base interactions energy: -388.962 where: short stacking energy: -167.924 Base-Backbone interact. energy: -0.454 local terms energy: -174.144827 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -22.070 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: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -518.254322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.254322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.254322 (E_RNA) where: Base-Base interactions energy: -356.911 where: short stacking energy: -144.790 Base-Backbone interact. energy: -1.213 local terms energy: -160.130969 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -32.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -513.771569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.771569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.771569 (E_RNA) where: Base-Base interactions energy: -357.677 where: short stacking energy: -150.850 Base-Backbone interact. energy: -0.415 local terms energy: -155.679546 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -427.953410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.953410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.953410 (E_RNA) where: Base-Base interactions energy: -280.448 where: short stacking energy: -126.278 Base-Backbone interact. energy: 2.054 local terms energy: -149.560041 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -24.378 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: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -380.960786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.960786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.960786 (E_RNA) where: Base-Base interactions energy: -246.817 where: short stacking energy: -117.071 Base-Backbone interact. energy: 1.571 local terms energy: -135.715591 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -299.833756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.833756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.833756 (E_RNA) where: Base-Base interactions energy: -172.816 where: short stacking energy: -96.146 Base-Backbone interact. energy: -0.529 local terms energy: -126.488800 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -18.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -337.412407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.412407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.412407 (E_RNA) where: Base-Base interactions energy: -206.852 where: short stacking energy: -103.857 Base-Backbone interact. energy: -1.233 local terms energy: -129.327543 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -19.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -186.742314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.742314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.742314 (E_RNA) where: Base-Base interactions energy: -76.621 where: short stacking energy: -73.749 Base-Backbone interact. energy: -0.650 local terms energy: -109.471996 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -3.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -207.687142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.687142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.687142 (E_RNA) where: Base-Base interactions energy: -112.408 where: short stacking energy: -65.207 Base-Backbone interact. energy: -1.048 local terms energy: -94.230891 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: 0.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -234.871053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.871053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.871053 (E_RNA) where: Base-Base interactions energy: -124.032 where: short stacking energy: -73.845 Base-Backbone interact. energy: -0.667 local terms energy: -110.171854 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -10.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -516.914119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.914119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.914119 (E_RNA) where: Base-Base interactions energy: -369.172 where: short stacking energy: -144.860 Base-Backbone interact. energy: 1.338 local terms energy: -149.079764 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -24.292 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: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -527.241963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.241963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.241963 (E_RNA) where: Base-Base interactions energy: -348.061 where: short stacking energy: -154.422 Base-Backbone interact. energy: -0.122 local terms energy: -179.058541 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -530.204294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.204294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.204294 (E_RNA) where: Base-Base interactions energy: -380.011 where: short stacking energy: -139.271 Base-Backbone interact. energy: -0.449 local terms energy: -149.744453 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -465.350814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.350814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.350814 (E_RNA) where: Base-Base interactions energy: -302.800 where: short stacking energy: -133.849 Base-Backbone interact. energy: -2.327 local terms energy: -160.223821 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -37.227 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: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -367.864598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.864598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.864598 (E_RNA) where: Base-Base interactions energy: -242.586 where: short stacking energy: -108.597 Base-Backbone interact. energy: -0.100 local terms energy: -125.178810 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -9.555 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: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -331.721491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.721491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.721491 (E_RNA) where: Base-Base interactions energy: -200.374 where: short stacking energy: -109.570 Base-Backbone interact. energy: -0.183 local terms energy: -131.164949 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -23.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -406.735156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.735156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.735156 (E_RNA) where: Base-Base interactions energy: -275.888 where: short stacking energy: -114.546 Base-Backbone interact. energy: -0.215 local terms energy: -130.632494 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -20.442 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: 20 Temperature: 1.250000 Total energy: -225.134955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.134955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.134955 (E_RNA) where: Base-Base interactions energy: -115.089 where: short stacking energy: -62.727 Base-Backbone interact. energy: -0.543 local terms energy: -109.502411 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -6.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -236.192287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.192287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.192287 (E_RNA) where: Base-Base interactions energy: -118.426 where: short stacking energy: -70.547 Base-Backbone interact. energy: 0.676 local terms energy: -118.443026 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -17.779 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: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -223.164152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.164152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.164152 (E_RNA) where: Base-Base interactions energy: -115.831 where: short stacking energy: -64.063 Base-Backbone interact. energy: 3.382 local terms energy: -110.715817 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -4.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -533.403190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.403190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.403190 (E_RNA) where: Base-Base interactions energy: -365.427 where: short stacking energy: -141.620 Base-Backbone interact. energy: 1.689 local terms energy: -169.666036 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -33.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -539.086925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.086925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.086925 (E_RNA) where: Base-Base interactions energy: -370.876 where: short stacking energy: -156.179 Base-Backbone interact. energy: -1.441 local terms energy: -166.769650 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -518.540958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.540958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.540958 (E_RNA) where: Base-Base interactions energy: -356.592 where: short stacking energy: -158.065 Base-Backbone interact. energy: -0.810 local terms energy: -161.138477 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -40.317 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: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -456.571683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.571683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.571683 (E_RNA) where: Base-Base interactions energy: -292.132 where: short stacking energy: -137.380 Base-Backbone interact. energy: -1.439 local terms energy: -163.001193 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -34.076 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: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -372.446569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.446569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.446569 (E_RNA) where: Base-Base interactions energy: -216.421 where: short stacking energy: -110.694 Base-Backbone interact. energy: -0.443 local terms energy: -155.582408 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -22.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -417.801973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.801973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.801973 (E_RNA) where: Base-Base interactions energy: -264.906 where: short stacking energy: -141.443 Base-Backbone interact. energy: -0.477 local terms energy: -152.418957 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -30.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -299.800647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.800647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.800647 (E_RNA) where: Base-Base interactions energy: -175.584 where: short stacking energy: -82.058 Base-Backbone interact. energy: 0.628 local terms energy: -124.844637 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -12.410 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: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -246.131384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.131384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.131384 (E_RNA) where: Base-Base interactions energy: -149.324 where: short stacking energy: -84.337 Base-Backbone interact. energy: -0.399 local terms energy: -96.408063 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -4.214 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: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -171.958055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.958055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.958055 (E_RNA) where: Base-Base interactions energy: -74.560 where: short stacking energy: -56.724 Base-Backbone interact. energy: 0.805 local terms energy: -98.202437 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -1.002 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: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -194.849498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.849498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.849498 (E_RNA) where: Base-Base interactions energy: -85.931 where: short stacking energy: -44.320 Base-Backbone interact. energy: -0.483 local terms energy: -108.436309 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -0.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -564.702626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.702626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.702626 (E_RNA) where: Base-Base interactions energy: -393.272 where: short stacking energy: -167.201 Base-Backbone interact. energy: -1.552 local terms energy: -169.878614 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -524.591219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.591219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.591219 (E_RNA) where: Base-Base interactions energy: -373.253 where: short stacking energy: -141.836 Base-Backbone interact. energy: -0.867 local terms energy: -150.470820 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -30.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -529.147148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.147148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.147148 (E_RNA) where: Base-Base interactions energy: -366.258 where: short stacking energy: -165.612 Base-Backbone interact. energy: -1.263 local terms energy: -161.626714 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -465.924706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.924706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.924706 (E_RNA) where: Base-Base interactions energy: -322.160 where: short stacking energy: -144.070 Base-Backbone interact. energy: -0.936 local terms energy: -142.828531 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -437.187710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.187710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.187710 (E_RNA) where: Base-Base interactions energy: -286.287 where: short stacking energy: -134.597 Base-Backbone interact. energy: -0.769 local terms energy: -150.131449 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -30.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -399.266685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.266685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.266685 (E_RNA) where: Base-Base interactions energy: -254.496 where: short stacking energy: -112.535 Base-Backbone interact. energy: -0.416 local terms energy: -144.355302 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -29.198 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: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -290.263426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.263426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.263426 (E_RNA) where: Base-Base interactions energy: -165.099 where: short stacking energy: -81.703 Base-Backbone interact. energy: -0.423 local terms energy: -124.741156 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -17.292 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: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -233.845630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.845630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.845630 (E_RNA) where: Base-Base interactions energy: -124.001 where: short stacking energy: -68.001 Base-Backbone interact. energy: -0.710 local terms energy: -109.134129 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: 3.123 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: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -210.405075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.405075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.405075 (E_RNA) where: Base-Base interactions energy: -104.507 where: short stacking energy: -57.051 Base-Backbone interact. energy: -0.240 local terms energy: -105.657245 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -5.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -160.051960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.051960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.051960 (E_RNA) where: Base-Base interactions energy: -57.736 where: short stacking energy: -55.976 Base-Backbone interact. energy: -0.261 local terms energy: -102.054478 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -1.507 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: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -569.141121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.141121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.141121 (E_RNA) where: Base-Base interactions energy: -397.612 where: short stacking energy: -166.734 Base-Backbone interact. energy: -1.373 local terms energy: -170.155928 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -28.891 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: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -524.044810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.044810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.044810 (E_RNA) where: Base-Base interactions energy: -357.576 where: short stacking energy: -165.351 Base-Backbone interact. energy: -0.791 local terms energy: -165.677503 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -46.510 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: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -498.584308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.584308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.584308 (E_RNA) where: Base-Base interactions energy: -333.818 where: short stacking energy: -132.939 Base-Backbone interact. energy: -0.848 local terms energy: -163.918009 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -29.303 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: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -467.837076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.837076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.837076 (E_RNA) where: Base-Base interactions energy: -314.738 where: short stacking energy: -151.512 Base-Backbone interact. energy: -0.418 local terms energy: -152.680878 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -432.553674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.553674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.553674 (E_RNA) where: Base-Base interactions energy: -295.717 where: short stacking energy: -122.884 Base-Backbone interact. energy: -0.096 local terms energy: -136.740244 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -25.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -433.049333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.049333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.049333 (E_RNA) where: Base-Base interactions energy: -290.334 where: short stacking energy: -139.575 Base-Backbone interact. energy: -0.926 local terms energy: -141.788822 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -301.353540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.353540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.353540 (E_RNA) where: Base-Base interactions energy: -175.467 where: short stacking energy: -98.392 Base-Backbone interact. energy: 2.720 local terms energy: -128.606872 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -17.821 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: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -251.581655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.581655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.581655 (E_RNA) where: Base-Base interactions energy: -138.138 where: short stacking energy: -77.171 Base-Backbone interact. energy: -0.419 local terms energy: -113.024616 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -8.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -237.136493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.136493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.136493 (E_RNA) where: Base-Base interactions energy: -126.658 where: short stacking energy: -75.737 Base-Backbone interact. energy: -0.150 local terms energy: -110.328888 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -13.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -158.447811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.447811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.447811 (E_RNA) where: Base-Base interactions energy: -71.991 where: short stacking energy: -51.305 Base-Backbone interact. energy: 2.778 local terms energy: -89.234478 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -1.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -538.800128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.800128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.800128 (E_RNA) where: Base-Base interactions energy: -359.409 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.849 local terms energy: -178.542605 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -24.585 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: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -545.658042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.658042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.658042 (E_RNA) where: Base-Base interactions energy: -376.893 where: short stacking energy: -154.198 Base-Backbone interact. energy: -0.971 local terms energy: -167.793649 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -33.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -486.971128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.971128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.971128 (E_RNA) where: Base-Base interactions energy: -328.306 where: short stacking energy: -136.216 Base-Backbone interact. energy: -0.428 local terms energy: -158.237793 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -33.246 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: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -470.252300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.252300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.252300 (E_RNA) where: Base-Base interactions energy: -321.237 where: short stacking energy: -142.854 Base-Backbone interact. energy: -1.131 local terms energy: -147.884682 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -447.509192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.509192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.509192 (E_RNA) where: Base-Base interactions energy: -312.425 where: short stacking energy: -136.987 Base-Backbone interact. energy: 2.525 local terms energy: -137.608667 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -456.090314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.090314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.090314 (E_RNA) where: Base-Base interactions energy: -299.097 where: short stacking energy: -151.934 Base-Backbone interact. energy: -1.825 local terms energy: -155.167723 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -40.753 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: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -334.839445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.839445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.839445 (E_RNA) where: Base-Base interactions energy: -196.015 where: short stacking energy: -112.779 Base-Backbone interact. energy: -0.258 local terms energy: -138.566609 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -22.693 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: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -272.114245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.114245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.114245 (E_RNA) where: Base-Base interactions energy: -161.014 where: short stacking energy: -77.004 Base-Backbone interact. energy: -0.565 local terms energy: -110.534838 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -11.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -231.552679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.552679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.552679 (E_RNA) where: Base-Base interactions energy: -133.816 where: short stacking energy: -69.958 Base-Backbone interact. energy: -0.967 local terms energy: -96.769663 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -257.872009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.872009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.872009 (E_RNA) where: Base-Base interactions energy: -145.823 where: short stacking energy: -71.668 Base-Backbone interact. energy: -1.256 local terms energy: -110.792232 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -8.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -538.035402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.035402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.035402 (E_RNA) where: Base-Base interactions energy: -355.139 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.520 local terms energy: -182.376592 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -565.502502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.502502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.502502 (E_RNA) where: Base-Base interactions energy: -393.046 where: short stacking energy: -171.553 Base-Backbone interact. energy: -0.683 local terms energy: -171.774129 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -471.455407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.455407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.455407 (E_RNA) where: Base-Base interactions energy: -323.244 where: short stacking energy: -142.759 Base-Backbone interact. energy: 1.374 local terms energy: -149.585714 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -29.614 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: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -502.159294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.159294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.159294 (E_RNA) where: Base-Base interactions energy: -350.112 where: short stacking energy: -151.852 Base-Backbone interact. energy: 1.698 local terms energy: -153.745555 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -454.851430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.851430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.851430 (E_RNA) where: Base-Base interactions energy: -314.020 where: short stacking energy: -146.571 Base-Backbone interact. energy: 0.951 local terms energy: -141.781622 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -422.139361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.139361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.139361 (E_RNA) where: Base-Base interactions energy: -273.961 where: short stacking energy: -115.835 Base-Backbone interact. energy: -0.914 local terms energy: -147.264712 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -24.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -380.104396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.104396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.104396 (E_RNA) where: Base-Base interactions energy: -239.181 where: short stacking energy: -125.109 Base-Backbone interact. energy: -0.256 local terms energy: -140.667378 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -32.726 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: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -240.034747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.034747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.034747 (E_RNA) where: Base-Base interactions energy: -127.953 where: short stacking energy: -65.347 Base-Backbone interact. energy: 2.964 local terms energy: -115.045705 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -7.680 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: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -237.887097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.887097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.887097 (E_RNA) where: Base-Base interactions energy: -134.417 where: short stacking energy: -61.777 Base-Backbone interact. energy: -0.196 local terms energy: -103.273718 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -2.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -235.775896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.775896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.775896 (E_RNA) where: Base-Base interactions energy: -135.314 where: short stacking energy: -55.443 Base-Backbone interact. energy: -0.780 local terms energy: -99.681763 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -1.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -573.811215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.811215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.811215 (E_RNA) where: Base-Base interactions energy: -396.770 where: short stacking energy: -176.060 Base-Backbone interact. energy: -2.087 local terms energy: -174.953837 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -37.445 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -44.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -520.309686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.309686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.309686 (E_RNA) where: Base-Base interactions energy: -348.462 where: short stacking energy: -165.425 Base-Backbone interact. energy: -1.564 local terms energy: -170.283964 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -45.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -522.630214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.630214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.630214 (E_RNA) where: Base-Base interactions energy: -352.182 where: short stacking energy: -160.332 Base-Backbone interact. energy: 1.071 local terms energy: -171.519353 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -473.974485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.974485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.974485 (E_RNA) where: Base-Base interactions energy: -317.536 where: short stacking energy: -146.347 Base-Backbone interact. energy: -0.313 local terms energy: -156.125759 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -467.192800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.192800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.192800 (E_RNA) where: Base-Base interactions energy: -326.958 where: short stacking energy: -148.142 Base-Backbone interact. energy: -1.936 local terms energy: -138.298282 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -441.444336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.444336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.444336 (E_RNA) where: Base-Base interactions energy: -300.717 where: short stacking energy: -133.816 Base-Backbone interact. energy: -0.316 local terms energy: -140.411102 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -28.594 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: 26 Temperature: 1.200000 Total energy: -360.887804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.887804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.887804 (E_RNA) where: Base-Base interactions energy: -217.599 where: short stacking energy: -103.859 Base-Backbone interact. energy: -1.497 local terms energy: -141.792269 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -257.038386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.038386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.038386 (E_RNA) where: Base-Base interactions energy: -154.489 where: short stacking energy: -82.550 Base-Backbone interact. energy: 1.113 local terms energy: -103.661950 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -9.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -265.644661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.644661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.644661 (E_RNA) where: Base-Base interactions energy: -140.484 where: short stacking energy: -86.043 Base-Backbone interact. energy: -0.587 local terms energy: -124.573175 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -17.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -229.092636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.092636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.092636 (E_RNA) where: Base-Base interactions energy: -110.190 where: short stacking energy: -51.211 Base-Backbone interact. energy: -1.234 local terms energy: -117.668733 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -3.637 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: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -561.613266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.613266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.613266 (E_RNA) where: Base-Base interactions energy: -380.765 where: short stacking energy: -169.425 Base-Backbone interact. energy: -1.123 local terms energy: -179.724599 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -47.073 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: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -530.948804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.948804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.948804 (E_RNA) where: Base-Base interactions energy: -367.053 where: short stacking energy: -161.709 Base-Backbone interact. energy: -0.773 local terms energy: -163.122982 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -532.392204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.392204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.392204 (E_RNA) where: Base-Base interactions energy: -364.512 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.626 local terms energy: -167.254038 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -517.479500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.479500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.479500 (E_RNA) where: Base-Base interactions energy: -348.247 where: short stacking energy: -152.851 Base-Backbone interact. energy: -0.366 local terms energy: -168.865931 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -443.712218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.712218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.712218 (E_RNA) where: Base-Base interactions energy: -296.902 where: short stacking energy: -134.166 Base-Backbone interact. energy: -0.866 local terms energy: -145.944690 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -397.520633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.520633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.520633 (E_RNA) where: Base-Base interactions energy: -256.348 where: short stacking energy: -119.902 Base-Backbone interact. energy: -2.301 local terms energy: -138.871430 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -23.910 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: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -366.344738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.344738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.344738 (E_RNA) where: Base-Base interactions energy: -238.319 where: short stacking energy: -111.481 Base-Backbone interact. energy: -0.800 local terms energy: -127.226085 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -14.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -263.104563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.104563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.104563 (E_RNA) where: Base-Base interactions energy: -134.784 where: short stacking energy: -78.191 Base-Backbone interact. energy: -0.544 local terms energy: -127.775830 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -17.776 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: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -237.755363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.755363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.755363 (E_RNA) where: Base-Base interactions energy: -130.239 where: short stacking energy: -79.399 Base-Backbone interact. energy: 0.736 local terms energy: -108.252530 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -10.189 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: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -226.701093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.701093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.701093 (E_RNA) where: Base-Base interactions energy: -127.012 where: short stacking energy: -76.365 Base-Backbone interact. energy: -0.197 local terms energy: -99.492731 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -6.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -575.414520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.414520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.414520 (E_RNA) where: Base-Base interactions energy: -388.621 where: short stacking energy: -179.361 Base-Backbone interact. energy: -1.615 local terms energy: -185.178442 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -44.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -522.445648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.445648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.445648 (E_RNA) where: Base-Base interactions energy: -364.112 where: short stacking energy: -160.177 Base-Backbone interact. energy: -0.590 local terms energy: -157.743181 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -21.182 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: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -554.380968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.380968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.380968 (E_RNA) where: Base-Base interactions energy: -376.021 where: short stacking energy: -177.299 Base-Backbone interact. energy: -0.449 local terms energy: -177.910799 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -43.799 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: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -498.464994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.464994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.464994 (E_RNA) where: Base-Base interactions energy: -322.549 where: short stacking energy: -159.755 Base-Backbone interact. energy: 0.407 local terms energy: -176.322463 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -46.418 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: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -441.109508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.109508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.109508 (E_RNA) where: Base-Base interactions energy: -289.647 where: short stacking energy: -133.403 Base-Backbone interact. energy: -0.480 local terms energy: -150.982279 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -30.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -393.376703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.376703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.376703 (E_RNA) where: Base-Base interactions energy: -249.335 where: short stacking energy: -117.844 Base-Backbone interact. energy: -0.030 local terms energy: -144.011775 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -360.802638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.802638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.802638 (E_RNA) where: Base-Base interactions energy: -235.149 where: short stacking energy: -106.816 Base-Backbone interact. energy: -0.106 local terms energy: -125.547363 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -19.307 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: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -266.373444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.373444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.373444 (E_RNA) where: Base-Base interactions energy: -143.506 where: short stacking energy: -83.498 Base-Backbone interact. energy: -0.874 local terms energy: -121.994071 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -14.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -225.808597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.808597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.808597 (E_RNA) where: Base-Base interactions energy: -121.501 where: short stacking energy: -77.122 Base-Backbone interact. energy: -0.133 local terms energy: -104.174585 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -10.610 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: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -225.122229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.122229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.122229 (E_RNA) where: Base-Base interactions energy: -106.885 where: short stacking energy: -62.296 Base-Backbone interact. energy: -0.115 local terms energy: -118.122298 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -0.435 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: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -574.050941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.050941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.050941 (E_RNA) where: Base-Base interactions energy: -400.497 where: short stacking energy: -177.610 Base-Backbone interact. energy: -1.331 local terms energy: -172.223496 where: bonds (distance) C4'-P energy: -32.840 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -22.055 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: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -561.672323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.672323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.672323 (E_RNA) where: Base-Base interactions energy: -385.910 where: short stacking energy: -174.752 Base-Backbone interact. energy: -0.247 local terms energy: -175.515904 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -516.515825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.515825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.515825 (E_RNA) where: Base-Base interactions energy: -360.976 where: short stacking energy: -147.484 Base-Backbone interact. energy: 2.968 local terms energy: -158.508039 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -505.502137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.502137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.502137 (E_RNA) where: Base-Base interactions energy: -347.206 where: short stacking energy: -161.283 Base-Backbone interact. energy: 1.295 local terms energy: -159.591837 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -41.610 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: 29 Temperature: 1.100000 Total energy: -470.316494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.316494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.316494 (E_RNA) where: Base-Base interactions energy: -318.690 where: short stacking energy: -149.247 Base-Backbone interact. energy: -1.229 local terms energy: -150.397274 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -407.141858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.141858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.141858 (E_RNA) where: Base-Base interactions energy: -277.034 where: short stacking energy: -133.728 Base-Backbone interact. energy: 0.021 local terms energy: -130.128834 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -28.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -341.966744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.966744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.966744 (E_RNA) where: Base-Base interactions energy: -221.182 where: short stacking energy: -112.668 Base-Backbone interact. energy: 2.819 local terms energy: -123.603930 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -17.296 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: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -264.186729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.186729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.186729 (E_RNA) where: Base-Base interactions energy: -142.700 where: short stacking energy: -76.793 Base-Backbone interact. energy: -0.333 local terms energy: -121.153870 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -13.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -241.549838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.549838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.549838 (E_RNA) where: Base-Base interactions energy: -126.040 where: short stacking energy: -89.134 Base-Backbone interact. energy: -0.149 local terms energy: -115.360939 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -11.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -232.325377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.325377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.325377 (E_RNA) where: Base-Base interactions energy: -113.687 where: short stacking energy: -57.648 Base-Backbone interact. energy: 0.980 local terms energy: -119.618364 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -9.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -574.519687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.519687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.519687 (E_RNA) where: Base-Base interactions energy: -399.542 where: short stacking energy: -174.149 Base-Backbone interact. energy: 0.185 local terms energy: -175.162716 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -566.199072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.199072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.199072 (E_RNA) where: Base-Base interactions energy: -386.204 where: short stacking energy: -163.124 Base-Backbone interact. energy: -1.322 local terms energy: -178.673321 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -484.873408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.873408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.873408 (E_RNA) where: Base-Base interactions energy: -324.032 where: short stacking energy: -157.644 Base-Backbone interact. energy: -0.155 local terms energy: -160.686657 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -491.929666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.929666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.929666 (E_RNA) where: Base-Base interactions energy: -345.194 where: short stacking energy: -139.765 Base-Backbone interact. energy: 0.802 local terms energy: -147.537919 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -443.621000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.621000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.621000 (E_RNA) where: Base-Base interactions energy: -293.173 where: short stacking energy: -134.121 Base-Backbone interact. energy: -0.209 local terms energy: -150.239458 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -393.850462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.850462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.850462 (E_RNA) where: Base-Base interactions energy: -261.014 where: short stacking energy: -108.545 Base-Backbone interact. energy: 0.316 local terms energy: -133.152907 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -17.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -344.450470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.450470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.450470 (E_RNA) where: Base-Base interactions energy: -218.134 where: short stacking energy: -114.600 Base-Backbone interact. energy: 0.948 local terms energy: -127.264278 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -21.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -284.889707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.889707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.889707 (E_RNA) where: Base-Base interactions energy: -158.787 where: short stacking energy: -76.421 Base-Backbone interact. energy: -0.525 local terms energy: -125.577631 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -9.081 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: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -264.441813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.441813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.441813 (E_RNA) where: Base-Base interactions energy: -143.607 where: short stacking energy: -85.661 Base-Backbone interact. energy: -0.788 local terms energy: -120.046778 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -17.253 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: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -218.036993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.036993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.036993 (E_RNA) where: Base-Base interactions energy: -105.820 where: short stacking energy: -61.532 Base-Backbone interact. energy: -0.898 local terms energy: -111.318912 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -17.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -564.467630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.467630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.467630 (E_RNA) where: Base-Base interactions energy: -394.515 where: short stacking energy: -176.064 Base-Backbone interact. energy: -0.422 local terms energy: -169.530674 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -43.702 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: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -565.364482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.364482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.364482 (E_RNA) where: Base-Base interactions energy: -384.634 where: short stacking energy: -166.406 Base-Backbone interact. energy: -1.362 local terms energy: -179.368161 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -500.471875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.471875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.471875 (E_RNA) where: Base-Base interactions energy: -335.743 where: short stacking energy: -157.582 Base-Backbone interact. energy: -0.165 local terms energy: -164.564108 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -36.319 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: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -439.519974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.519974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.519974 (E_RNA) where: Base-Base interactions energy: -282.093 where: short stacking energy: -132.246 Base-Backbone interact. energy: -0.116 local terms energy: -157.310075 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -33.370 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: 31 Temperature: 1.100000 Total energy: -508.236310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.236310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.236310 (E_RNA) where: Base-Base interactions energy: -343.373 where: short stacking energy: -147.704 Base-Backbone interact. energy: 3.335 local terms energy: -168.198517 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -42.374 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: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -411.343389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.343389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.343389 (E_RNA) where: Base-Base interactions energy: -275.794 where: short stacking energy: -113.206 Base-Backbone interact. energy: -0.294 local terms energy: -135.256158 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -27.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -325.813310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.813310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.813310 (E_RNA) where: Base-Base interactions energy: -190.505 where: short stacking energy: -83.067 Base-Backbone interact. energy: -2.174 local terms energy: -133.134512 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -21.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -283.621463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.621463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.621463 (E_RNA) where: Base-Base interactions energy: -161.127 where: short stacking energy: -81.862 Base-Backbone interact. energy: -0.350 local terms energy: -122.144413 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -260.414095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.414095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.414095 (E_RNA) where: Base-Base interactions energy: -157.746 where: short stacking energy: -74.955 Base-Backbone interact. energy: -0.386 local terms energy: -102.282329 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -2.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -244.233232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.233232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.233232 (E_RNA) where: Base-Base interactions energy: -124.897 where: short stacking energy: -78.106 Base-Backbone interact. energy: 0.433 local terms energy: -119.768617 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -15.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -579.557159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.557159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.557159 (E_RNA) where: Base-Base interactions energy: -402.692 where: short stacking energy: -175.451 Base-Backbone interact. energy: -0.049 local terms energy: -176.816423 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -42.609 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: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -565.606738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.606738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.606738 (E_RNA) where: Base-Base interactions energy: -386.486 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.980 local terms energy: -178.141037 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -524.415195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.415195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.415195 (E_RNA) where: Base-Base interactions energy: -348.825 where: short stacking energy: -179.311 Base-Backbone interact. energy: -0.199 local terms energy: -175.391581 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -484.943694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.943694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.943694 (E_RNA) where: Base-Base interactions energy: -322.903 where: short stacking energy: -146.376 Base-Backbone interact. energy: 1.778 local terms energy: -163.818443 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -473.276035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.276035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.276035 (E_RNA) where: Base-Base interactions energy: -322.312 where: short stacking energy: -139.716 Base-Backbone interact. energy: 4.895 local terms energy: -155.859051 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -435.802447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.802447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.802447 (E_RNA) where: Base-Base interactions energy: -292.247 where: short stacking energy: -128.271 Base-Backbone interact. energy: -0.876 local terms energy: -142.678666 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -357.141454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.141454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.141454 (E_RNA) where: Base-Base interactions energy: -225.499 where: short stacking energy: -101.979 Base-Backbone interact. energy: 1.826 local terms energy: -133.468381 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -20.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -269.907459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.907459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.907459 (E_RNA) where: Base-Base interactions energy: -157.522 where: short stacking energy: -95.437 Base-Backbone interact. energy: -0.855 local terms energy: -111.530682 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -12.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -260.340393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.340393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.340393 (E_RNA) where: Base-Base interactions energy: -165.823 where: short stacking energy: -75.539 Base-Backbone interact. energy: 0.198 local terms energy: -94.715045 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -7.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -229.031478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.031478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.031478 (E_RNA) where: Base-Base interactions energy: -122.056 where: short stacking energy: -77.807 Base-Backbone interact. energy: -0.618 local terms energy: -106.356662 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -6.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -562.098802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.098802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.098802 (E_RNA) where: Base-Base interactions energy: -384.505 where: short stacking energy: -175.536 Base-Backbone interact. energy: -0.075 local terms energy: -177.518333 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -579.884619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.884619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.884619 (E_RNA) where: Base-Base interactions energy: -395.153 where: short stacking energy: -183.566 Base-Backbone interact. energy: -1.675 local terms energy: -183.056907 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -36.650 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -53.888 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: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -527.458353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.458353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.458353 (E_RNA) where: Base-Base interactions energy: -345.150 where: short stacking energy: -156.693 Base-Backbone interact. energy: -0.463 local terms energy: -181.845137 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -495.118163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.118163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.118163 (E_RNA) where: Base-Base interactions energy: -337.135 where: short stacking energy: -152.344 Base-Backbone interact. energy: -1.919 local terms energy: -156.064319 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -41.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -470.682715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.682715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.682715 (E_RNA) where: Base-Base interactions energy: -313.265 where: short stacking energy: -125.188 Base-Backbone interact. energy: -0.723 local terms energy: -156.694640 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -35.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -467.135347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.135347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.135347 (E_RNA) where: Base-Base interactions energy: -319.170 where: short stacking energy: -145.110 Base-Backbone interact. energy: -1.132 local terms energy: -146.833333 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -370.539972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.539972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.539972 (E_RNA) where: Base-Base interactions energy: -245.930 where: short stacking energy: -117.804 Base-Backbone interact. energy: 0.713 local terms energy: -125.323184 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -24.044 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: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -250.637231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.637231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.637231 (E_RNA) where: Base-Base interactions energy: -125.153 where: short stacking energy: -78.089 Base-Backbone interact. energy: -0.236 local terms energy: -125.248208 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -11.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -245.845529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.845529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.845529 (E_RNA) where: Base-Base interactions energy: -125.757 where: short stacking energy: -82.590 Base-Backbone interact. energy: 0.894 local terms energy: -120.982293 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -7.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -235.624817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.624817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.624817 (E_RNA) where: Base-Base interactions energy: -125.563 where: short stacking energy: -67.880 Base-Backbone interact. energy: -0.120 local terms energy: -109.941739 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -13.367 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: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -586.981844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.981844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.981844 (E_RNA) where: Base-Base interactions energy: -393.469 where: short stacking energy: -187.640 Base-Backbone interact. energy: -0.539 local terms energy: -192.974017 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -536.027658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.027658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.027658 (E_RNA) where: Base-Base interactions energy: -369.370 where: short stacking energy: -171.257 Base-Backbone interact. energy: -1.041 local terms energy: -165.615972 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -531.633433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.633433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.633433 (E_RNA) where: Base-Base interactions energy: -360.757 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.347 local terms energy: -170.529601 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -473.353865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.353865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.353865 (E_RNA) where: Base-Base interactions energy: -311.609 where: short stacking energy: -133.943 Base-Backbone interact. energy: -0.899 local terms energy: -160.845725 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -31.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -469.924539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.924539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.924539 (E_RNA) where: Base-Base interactions energy: -306.203 where: short stacking energy: -142.189 Base-Backbone interact. energy: 0.328 local terms energy: -164.049237 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -438.781765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.781765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.781765 (E_RNA) where: Base-Base interactions energy: -294.966 where: short stacking energy: -127.785 Base-Backbone interact. energy: -0.167 local terms energy: -143.648945 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -27.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -363.532556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.532556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.532556 (E_RNA) where: Base-Base interactions energy: -233.238 where: short stacking energy: -112.465 Base-Backbone interact. energy: -0.002 local terms energy: -130.292424 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -262.157074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.157074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.157074 (E_RNA) where: Base-Base interactions energy: -141.377 where: short stacking energy: -92.726 Base-Backbone interact. energy: 0.377 local terms energy: -121.156243 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -17.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -235.834238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.834238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.834238 (E_RNA) where: Base-Base interactions energy: -125.169 where: short stacking energy: -69.244 Base-Backbone interact. energy: -1.031 local terms energy: -109.634434 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -11.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -241.814724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.814724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.814724 (E_RNA) where: Base-Base interactions energy: -129.401 where: short stacking energy: -75.989 Base-Backbone interact. energy: 0.853 local terms energy: -113.266720 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -12.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -576.863919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.863919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.863919 (E_RNA) where: Base-Base interactions energy: -390.831 where: short stacking energy: -184.348 Base-Backbone interact. energy: -0.908 local terms energy: -185.124724 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -538.950342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.950342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.950342 (E_RNA) where: Base-Base interactions energy: -363.356 where: short stacking energy: -159.676 Base-Backbone interact. energy: -0.653 local terms energy: -174.942177 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -40.489 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: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -543.564296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.564296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.564296 (E_RNA) where: Base-Base interactions energy: -376.554 where: short stacking energy: -170.631 Base-Backbone interact. energy: -0.030 local terms energy: -166.980544 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -44.727 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: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -482.705035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.705035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.705035 (E_RNA) where: Base-Base interactions energy: -321.570 where: short stacking energy: -126.897 Base-Backbone interact. energy: -0.716 local terms energy: -160.418684 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -33.051 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: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -456.538670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.538670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.538670 (E_RNA) where: Base-Base interactions energy: -300.876 where: short stacking energy: -139.427 Base-Backbone interact. energy: -0.227 local terms energy: -155.435662 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -438.362729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.362729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.362729 (E_RNA) where: Base-Base interactions energy: -283.322 where: short stacking energy: -136.651 Base-Backbone interact. energy: -0.949 local terms energy: -154.092474 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -29.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -379.984939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.984939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.984939 (E_RNA) where: Base-Base interactions energy: -249.306 where: short stacking energy: -100.028 Base-Backbone interact. energy: -1.979 local terms energy: -128.700329 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -13.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -253.251526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.251526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.251526 (E_RNA) where: Base-Base interactions energy: -136.808 where: short stacking energy: -74.985 Base-Backbone interact. energy: 0.504 local terms energy: -116.947056 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -5.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -231.947774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.947774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.947774 (E_RNA) where: Base-Base interactions energy: -120.071 where: short stacking energy: -59.316 Base-Backbone interact. energy: 0.447 local terms energy: -112.323860 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -7.373 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: 35 Temperature: 1.350000 Total energy: -228.304698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.304698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.304698 (E_RNA) where: Base-Base interactions energy: -126.541 where: short stacking energy: -61.715 Base-Backbone interact. energy: -0.201 local terms energy: -101.562386 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -15.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -590.339917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.339917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.339917 (E_RNA) where: Base-Base interactions energy: -399.804 where: short stacking energy: -187.196 Base-Backbone interact. energy: -1.767 local terms energy: -188.769046 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -529.701205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.701205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.701205 (E_RNA) where: Base-Base interactions energy: -355.466 where: short stacking energy: -174.818 Base-Backbone interact. energy: 2.097 local terms energy: -176.332642 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -29.825 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: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -528.880947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.880947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.880947 (E_RNA) where: Base-Base interactions energy: -358.122 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.752 local terms energy: -170.006334 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -39.348 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: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -535.246849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.246849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.246849 (E_RNA) where: Base-Base interactions energy: -371.746 where: short stacking energy: -160.230 Base-Backbone interact. energy: -0.507 local terms energy: -162.993673 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -42.753 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: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -455.512036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.512036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.512036 (E_RNA) where: Base-Base interactions energy: -303.399 where: short stacking energy: -134.561 Base-Backbone interact. energy: -0.831 local terms energy: -151.281642 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -405.950047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.950047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.950047 (E_RNA) where: Base-Base interactions energy: -269.686 where: short stacking energy: -103.732 Base-Backbone interact. energy: -1.101 local terms energy: -135.163067 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -16.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -417.302765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.302765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.302765 (E_RNA) where: Base-Base interactions energy: -285.073 where: short stacking energy: -119.457 Base-Backbone interact. energy: -0.736 local terms energy: -131.494251 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -250.539913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.539913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.539913 (E_RNA) where: Base-Base interactions energy: -131.489 where: short stacking energy: -74.675 Base-Backbone interact. energy: -0.794 local terms energy: -118.256236 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -11.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -262.317539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.317539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.317539 (E_RNA) where: Base-Base interactions energy: -163.493 where: short stacking energy: -65.739 Base-Backbone interact. energy: -1.727 local terms energy: -97.098015 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -5.301 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: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -219.572733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.572733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.572733 (E_RNA) where: Base-Base interactions energy: -118.593 where: short stacking energy: -74.501 Base-Backbone interact. energy: 0.187 local terms energy: -101.166273 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -9.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -578.252524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.252524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.252524 (E_RNA) where: Base-Base interactions energy: -389.732 where: short stacking energy: -179.875 Base-Backbone interact. energy: -0.630 local terms energy: -187.890397 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -24.579 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: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -534.420552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.420552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.420552 (E_RNA) where: Base-Base interactions energy: -370.919 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.566 local terms energy: -162.935328 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -37.802 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: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -527.480797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.480797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.480797 (E_RNA) where: Base-Base interactions energy: -369.574 where: short stacking energy: -169.041 Base-Backbone interact. energy: -0.639 local terms energy: -157.267070 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -12.552 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: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -534.603226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.603226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.603226 (E_RNA) where: Base-Base interactions energy: -363.180 where: short stacking energy: -154.464 Base-Backbone interact. energy: -0.588 local terms energy: -170.834610 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -505.544958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.544958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.544958 (E_RNA) where: Base-Base interactions energy: -346.671 where: short stacking energy: -165.990 Base-Backbone interact. energy: 0.642 local terms energy: -159.515404 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -42.937 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: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -423.485475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.485475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.485475 (E_RNA) where: Base-Base interactions energy: -281.515 where: short stacking energy: -103.154 Base-Backbone interact. energy: -0.771 local terms energy: -141.200061 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -23.193 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: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -430.120604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.120604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.120604 (E_RNA) where: Base-Base interactions energy: -293.508 where: short stacking energy: -118.052 Base-Backbone interact. energy: -0.320 local terms energy: -136.292186 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -21.222 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: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -245.540228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.540228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.540228 (E_RNA) where: Base-Base interactions energy: -133.112 where: short stacking energy: -60.700 Base-Backbone interact. energy: 1.809 local terms energy: -114.237683 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -0.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -251.770378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.770378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.770378 (E_RNA) where: Base-Base interactions energy: -129.057 where: short stacking energy: -69.730 Base-Backbone interact. energy: -0.578 local terms energy: -122.135632 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -17.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -223.360868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.360868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.360868 (E_RNA) where: Base-Base interactions energy: -124.924 where: short stacking energy: -63.765 Base-Backbone interact. energy: 0.302 local terms energy: -98.738889 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: 1.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -550.196064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.196064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.196064 (E_RNA) where: Base-Base interactions energy: -379.367 where: short stacking energy: -153.847 Base-Backbone interact. energy: -2.726 local terms energy: -168.102957 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -37.488 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: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -559.852574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.852574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.852574 (E_RNA) where: Base-Base interactions energy: -386.447 where: short stacking energy: -172.954 Base-Backbone interact. energy: -0.493 local terms energy: -172.913317 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -50.456 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: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -516.686414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.686414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.686414 (E_RNA) where: Base-Base interactions energy: -351.504 where: short stacking energy: -150.547 Base-Backbone interact. energy: -0.187 local terms energy: -164.995811 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -23.926 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: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -512.263314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.263314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.263314 (E_RNA) where: Base-Base interactions energy: -336.406 where: short stacking energy: -149.232 Base-Backbone interact. energy: -0.058 local terms energy: -175.799135 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -38.616 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -496.378306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.378306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.378306 (E_RNA) where: Base-Base interactions energy: -334.132 where: short stacking energy: -156.275 Base-Backbone interact. energy: -0.093 local terms energy: -162.153359 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -45.950 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: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -512.346456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.346456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.346456 (E_RNA) where: Base-Base interactions energy: -353.737 where: short stacking energy: -140.649 Base-Backbone interact. energy: -0.106 local terms energy: -158.503970 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -419.785892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.785892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.785892 (E_RNA) where: Base-Base interactions energy: -280.866 where: short stacking energy: -121.107 Base-Backbone interact. energy: 0.665 local terms energy: -139.584891 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -26.961 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: 38 Temperature: 1.250000 Total energy: -291.361487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.361487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.361487 (E_RNA) where: Base-Base interactions energy: -156.712 where: short stacking energy: -87.156 Base-Backbone interact. energy: -0.305 local terms energy: -134.343955 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -12.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -229.763433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.763433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.763433 (E_RNA) where: Base-Base interactions energy: -118.160 where: short stacking energy: -63.794 Base-Backbone interact. energy: -0.429 local terms energy: -111.174843 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -5.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -224.507430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.507430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.507430 (E_RNA) where: Base-Base interactions energy: -123.438 where: short stacking energy: -59.688 Base-Backbone interact. energy: -1.126 local terms energy: -99.942895 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -2.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -570.373883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.373883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.373883 (E_RNA) where: Base-Base interactions energy: -396.268 where: short stacking energy: -165.826 Base-Backbone interact. energy: 0.091 local terms energy: -174.196807 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -541.964250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.964250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.964250 (E_RNA) where: Base-Base interactions energy: -376.308 where: short stacking energy: -173.112 Base-Backbone interact. energy: 0.081 local terms energy: -165.738132 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -42.954 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: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -559.231372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.231372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.231372 (E_RNA) where: Base-Base interactions energy: -392.475 where: short stacking energy: -173.880 Base-Backbone interact. energy: 0.901 local terms energy: -167.657818 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -49.745 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: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -494.066244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.066244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.066244 (E_RNA) where: Base-Base interactions energy: -338.246 where: short stacking energy: -156.545 Base-Backbone interact. energy: -0.021 local terms energy: -155.800132 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -22.326 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: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -496.597050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.597050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.597050 (E_RNA) where: Base-Base interactions energy: -331.054 where: short stacking energy: -154.745 Base-Backbone interact. energy: -0.725 local terms energy: -164.818346 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -44.977 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: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -498.941892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.941892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.941892 (E_RNA) where: Base-Base interactions energy: -356.395 where: short stacking energy: -142.683 Base-Backbone interact. energy: -0.204 local terms energy: -142.342957 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -404.487981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.487981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.487981 (E_RNA) where: Base-Base interactions energy: -269.783 where: short stacking energy: -110.753 Base-Backbone interact. energy: -0.336 local terms energy: -134.368589 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -26.107 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: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -282.684987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.684987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.684987 (E_RNA) where: Base-Base interactions energy: -170.170 where: short stacking energy: -89.374 Base-Backbone interact. energy: 1.605 local terms energy: -114.119617 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -15.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -248.155205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.155205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.155205 (E_RNA) where: Base-Base interactions energy: -131.117 where: short stacking energy: -70.069 Base-Backbone interact. energy: -0.509 local terms energy: -116.529055 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -2.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -253.594528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.594528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.594528 (E_RNA) where: Base-Base interactions energy: -156.824 where: short stacking energy: -74.305 Base-Backbone interact. energy: -0.767 local terms energy: -96.003026 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -5.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -580.601715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.601715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.601715 (E_RNA) where: Base-Base interactions energy: -413.963 where: short stacking energy: -165.963 Base-Backbone interact. energy: -0.004 local terms energy: -166.635156 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -38.848 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: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -541.044811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.044811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.044811 (E_RNA) where: Base-Base interactions energy: -358.204 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.388 local terms energy: -182.452330 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -26.800 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: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -573.531270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.531270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.531270 (E_RNA) where: Base-Base interactions energy: -396.782 where: short stacking energy: -171.381 Base-Backbone interact. energy: -0.682 local terms energy: -176.066632 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -515.014801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.014801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.014801 (E_RNA) where: Base-Base interactions energy: -355.715 where: short stacking energy: -154.441 Base-Backbone interact. energy: -0.344 local terms energy: -158.955880 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -526.402397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.402397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.402397 (E_RNA) where: Base-Base interactions energy: -354.352 where: short stacking energy: -155.078 Base-Backbone interact. energy: 0.164 local terms energy: -172.214150 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -40.216 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -487.188855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.188855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.188855 (E_RNA) where: Base-Base interactions energy: -325.439 where: short stacking energy: -134.468 Base-Backbone interact. energy: -0.250 local terms energy: -161.499938 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -410.710064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.710064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.710064 (E_RNA) where: Base-Base interactions energy: -270.201 where: short stacking energy: -119.228 Base-Backbone interact. energy: -1.079 local terms energy: -139.429593 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -243.270706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.270706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.270706 (E_RNA) where: Base-Base interactions energy: -132.455 where: short stacking energy: -77.136 Base-Backbone interact. energy: -0.959 local terms energy: -109.856646 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -9.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -254.684945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.684945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.684945 (E_RNA) where: Base-Base interactions energy: -143.242 where: short stacking energy: -65.626 Base-Backbone interact. energy: 0.357 local terms energy: -111.799533 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -8.105 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: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -213.060677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.060677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.060677 (E_RNA) where: Base-Base interactions energy: -122.068 where: short stacking energy: -52.485 Base-Backbone interact. energy: -0.434 local terms energy: -90.558945 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -1.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -580.047790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.047790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.047790 (E_RNA) where: Base-Base interactions energy: -392.503 where: short stacking energy: -163.403 Base-Backbone interact. energy: -1.316 local terms energy: -186.228392 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -573.268840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.268840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.268840 (E_RNA) where: Base-Base interactions energy: -394.586 where: short stacking energy: -171.910 Base-Backbone interact. energy: -2.611 local terms energy: -176.072400 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -534.044931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.044931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.044931 (E_RNA) where: Base-Base interactions energy: -378.811 where: short stacking energy: -161.461 Base-Backbone interact. energy: 0.377 local terms energy: -155.610617 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -535.969938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.969938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.969938 (E_RNA) where: Base-Base interactions energy: -383.468 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.109 local terms energy: -152.393060 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -467.591815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.591815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.591815 (E_RNA) where: Base-Base interactions energy: -313.828 where: short stacking energy: -137.386 Base-Backbone interact. energy: 1.021 local terms energy: -154.784414 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -31.971 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: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -461.387429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.387429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.387429 (E_RNA) where: Base-Base interactions energy: -301.977 where: short stacking energy: -144.135 Base-Backbone interact. energy: -1.028 local terms energy: -158.382434 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -424.095767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.095767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.095767 (E_RNA) where: Base-Base interactions energy: -280.036 where: short stacking energy: -118.673 Base-Backbone interact. energy: -2.205 local terms energy: -141.854262 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -25.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -283.537073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.537073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.537073 (E_RNA) where: Base-Base interactions energy: -175.192 where: short stacking energy: -95.117 Base-Backbone interact. energy: -1.701 local terms energy: -106.644130 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -11.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -242.261195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.261195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.261195 (E_RNA) where: Base-Base interactions energy: -136.598 where: short stacking energy: -61.174 Base-Backbone interact. energy: -0.415 local terms energy: -105.248026 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: 0.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -214.879244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.879244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.879244 (E_RNA) where: Base-Base interactions energy: -115.965 where: short stacking energy: -64.171 Base-Backbone interact. energy: -0.718 local terms energy: -98.196033 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -573.211884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.211884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.211884 (E_RNA) where: Base-Base interactions energy: -391.770 where: short stacking energy: -175.671 Base-Backbone interact. energy: -1.409 local terms energy: -180.032363 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -579.392244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.392244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.392244 (E_RNA) where: Base-Base interactions energy: -399.309 where: short stacking energy: -187.101 Base-Backbone interact. energy: -1.882 local terms energy: -178.201594 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -530.495679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.495679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.495679 (E_RNA) where: Base-Base interactions energy: -376.554 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.409 local terms energy: -153.531946 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -27.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -525.573292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.573292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.573292 (E_RNA) where: Base-Base interactions energy: -353.430 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.219 local terms energy: -171.924432 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -487.190865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.190865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.190865 (E_RNA) where: Base-Base interactions energy: -325.118 where: short stacking energy: -143.298 Base-Backbone interact. energy: 0.210 local terms energy: -162.282950 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -25.716 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: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -429.047885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.047885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.047885 (E_RNA) where: Base-Base interactions energy: -291.114 where: short stacking energy: -126.259 Base-Backbone interact. energy: -0.194 local terms energy: -137.740277 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -417.666338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.666338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.666338 (E_RNA) where: Base-Base interactions energy: -293.891 where: short stacking energy: -121.350 Base-Backbone interact. energy: -0.890 local terms energy: -122.885795 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -23.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -303.697074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.697074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.697074 (E_RNA) where: Base-Base interactions energy: -181.138 where: short stacking energy: -100.856 Base-Backbone interact. energy: 0.906 local terms energy: -123.465200 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -15.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -241.822903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.822903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.822903 (E_RNA) where: Base-Base interactions energy: -148.640 where: short stacking energy: -61.828 Base-Backbone interact. energy: -1.974 local terms energy: -91.209429 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: 3.137 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: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -221.714180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.714180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.714180 (E_RNA) where: Base-Base interactions energy: -118.538 where: short stacking energy: -69.725 Base-Backbone interact. energy: 0.933 local terms energy: -104.109262 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -8.151 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: 43 Temperature: 0.900000 Total energy: -588.773009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.773009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.773009 (E_RNA) where: Base-Base interactions energy: -401.760 where: short stacking energy: -177.586 Base-Backbone interact. energy: -2.563 local terms energy: -184.449968 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -49.858 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: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -579.526262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.526262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.526262 (E_RNA) where: Base-Base interactions energy: -403.766 where: short stacking energy: -181.879 Base-Backbone interact. energy: 0.421 local terms energy: -176.181694 where: bonds (distance) C4'-P energy: -33.794 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -547.110332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.110332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.110332 (E_RNA) where: Base-Base interactions energy: -383.974 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.263 local terms energy: -162.872822 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -510.809565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.809565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.809565 (E_RNA) where: Base-Base interactions energy: -338.860 where: short stacking energy: -160.507 Base-Backbone interact. energy: 0.028 local terms energy: -171.978211 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -482.796563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.796563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.796563 (E_RNA) where: Base-Base interactions energy: -315.910 where: short stacking energy: -153.455 Base-Backbone interact. energy: -0.981 local terms energy: -165.905276 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -425.567487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.567487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.567487 (E_RNA) where: Base-Base interactions energy: -280.520 where: short stacking energy: -124.123 Base-Backbone interact. energy: -0.064 local terms energy: -144.983457 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -27.940 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: 43 Temperature: 1.200000 Total energy: -415.585725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.585725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.585725 (E_RNA) where: Base-Base interactions energy: -266.310 where: short stacking energy: -130.943 Base-Backbone interact. energy: 0.686 local terms energy: -149.961910 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -31.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -263.662463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.662463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.662463 (E_RNA) where: Base-Base interactions energy: -133.725 where: short stacking energy: -77.936 Base-Backbone interact. energy: -0.981 local terms energy: -128.956696 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -9.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -240.006664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.006664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.006664 (E_RNA) where: Base-Base interactions energy: -123.926 where: short stacking energy: -70.026 Base-Backbone interact. energy: 1.408 local terms energy: -117.489039 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -1.603 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: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -235.684622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.684622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.684622 (E_RNA) where: Base-Base interactions energy: -124.130 where: short stacking energy: -76.892 Base-Backbone interact. energy: -0.234 local terms energy: -111.320982 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -12.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -590.149366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.149366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.149366 (E_RNA) where: Base-Base interactions energy: -405.102 where: short stacking energy: -183.091 Base-Backbone interact. energy: -1.854 local terms energy: -183.193519 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -570.645706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.645706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.645706 (E_RNA) where: Base-Base interactions energy: -386.721 where: short stacking energy: -168.859 Base-Backbone interact. energy: -1.121 local terms energy: -182.803815 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -557.105317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.105317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.105317 (E_RNA) where: Base-Base interactions energy: -387.099 where: short stacking energy: -164.255 Base-Backbone interact. energy: -0.057 local terms energy: -169.949290 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -525.613620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.613620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.613620 (E_RNA) where: Base-Base interactions energy: -352.895 where: short stacking energy: -155.837 Base-Backbone interact. energy: -0.240 local terms energy: -172.479129 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -491.973071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.973071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.973071 (E_RNA) where: Base-Base interactions energy: -336.515 where: short stacking energy: -157.147 Base-Backbone interact. energy: -0.291 local terms energy: -155.167053 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -414.124894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.124894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.124894 (E_RNA) where: Base-Base interactions energy: -276.963 where: short stacking energy: -124.146 Base-Backbone interact. energy: -0.336 local terms energy: -136.826569 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -27.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -397.848382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.848382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.848382 (E_RNA) where: Base-Base interactions energy: -260.773 where: short stacking energy: -104.185 Base-Backbone interact. energy: -0.149 local terms energy: -136.926380 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -267.394425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.394425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.394425 (E_RNA) where: Base-Base interactions energy: -145.335 where: short stacking energy: -90.647 Base-Backbone interact. energy: -0.215 local terms energy: -121.843672 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -16.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -241.272558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.272558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.272558 (E_RNA) where: Base-Base interactions energy: -125.002 where: short stacking energy: -70.049 Base-Backbone interact. energy: -0.369 local terms energy: -115.901710 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -3.503 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: 44 Temperature: 1.350000 Total energy: -210.868366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.868366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.868366 (E_RNA) where: Base-Base interactions energy: -109.965 where: short stacking energy: -66.021 Base-Backbone interact. energy: 0.276 local terms energy: -101.178846 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -6.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -580.466839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.466839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.466839 (E_RNA) where: Base-Base interactions energy: -395.775 where: short stacking energy: -178.388 Base-Backbone interact. energy: -1.229 local terms energy: -183.462678 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -32.278 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: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -564.211423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.211423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.211423 (E_RNA) where: Base-Base interactions energy: -390.479 where: short stacking energy: -170.782 Base-Backbone interact. energy: 0.663 local terms energy: -174.394818 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -43.880 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: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -542.010129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.010129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.010129 (E_RNA) where: Base-Base interactions energy: -387.104 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.109 local terms energy: -154.796429 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -38.306 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: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -509.892559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.892559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.892559 (E_RNA) where: Base-Base interactions energy: -348.477 where: short stacking energy: -156.423 Base-Backbone interact. energy: -1.446 local terms energy: -159.969851 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -40.518 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: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -504.289555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.289555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.289555 (E_RNA) where: Base-Base interactions energy: -353.923 where: short stacking energy: -155.497 Base-Backbone interact. energy: -0.112 local terms energy: -150.254934 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -43.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -437.420460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.420460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.420460 (E_RNA) where: Base-Base interactions energy: -296.810 where: short stacking energy: -124.383 Base-Backbone interact. energy: -0.232 local terms energy: -140.378555 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -30.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -401.813415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.813415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.813415 (E_RNA) where: Base-Base interactions energy: -273.384 where: short stacking energy: -110.766 Base-Backbone interact. energy: -0.537 local terms energy: -127.892814 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -252.897190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.897190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.897190 (E_RNA) where: Base-Base interactions energy: -130.745 where: short stacking energy: -83.869 Base-Backbone interact. energy: 1.829 local terms energy: -123.981461 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -21.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -240.791643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.791643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.791643 (E_RNA) where: Base-Base interactions energy: -134.917 where: short stacking energy: -70.639 Base-Backbone interact. energy: -1.010 local terms energy: -104.863861 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -10.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -209.659281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.659281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.659281 (E_RNA) where: Base-Base interactions energy: -117.053 where: short stacking energy: -69.351 Base-Backbone interact. energy: -0.294 local terms energy: -92.311548 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -1.874 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: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -580.999822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.999822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.999822 (E_RNA) where: Base-Base interactions energy: -410.857 where: short stacking energy: -169.936 Base-Backbone interact. energy: -1.404 local terms energy: -168.739498 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -44.718 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: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -564.533537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.533537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.533537 (E_RNA) where: Base-Base interactions energy: -396.961 where: short stacking energy: -182.573 Base-Backbone interact. energy: -0.702 local terms energy: -166.870571 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -47.329 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: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -559.526210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.526210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.526210 (E_RNA) where: Base-Base interactions energy: -377.362 where: short stacking energy: -165.988 Base-Backbone interact. energy: -1.727 local terms energy: -180.436734 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -26.232 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: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -534.211648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.211648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.211648 (E_RNA) where: Base-Base interactions energy: -374.561 where: short stacking energy: -155.613 Base-Backbone interact. energy: -0.238 local terms energy: -159.413145 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -504.526741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.526741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.526741 (E_RNA) where: Base-Base interactions energy: -338.931 where: short stacking energy: -149.476 Base-Backbone interact. energy: -0.852 local terms energy: -164.743839 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -439.319499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.319499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.319499 (E_RNA) where: Base-Base interactions energy: -299.592 where: short stacking energy: -124.649 Base-Backbone interact. energy: -1.184 local terms energy: -138.544312 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -21.074 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: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -415.562927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.562927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.562927 (E_RNA) where: Base-Base interactions energy: -280.026 where: short stacking energy: -117.004 Base-Backbone interact. energy: -0.446 local terms energy: -135.090761 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -15.206 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: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -254.672163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.672163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.672163 (E_RNA) where: Base-Base interactions energy: -146.399 where: short stacking energy: -70.894 Base-Backbone interact. energy: -0.333 local terms energy: -107.940124 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -11.344 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: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -231.295321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.295321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.295321 (E_RNA) where: Base-Base interactions energy: -124.402 where: short stacking energy: -65.184 Base-Backbone interact. energy: -0.815 local terms energy: -106.078235 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -0.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -243.063261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.063261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.063261 (E_RNA) where: Base-Base interactions energy: -139.797 where: short stacking energy: -70.112 Base-Backbone interact. energy: -0.177 local terms energy: -103.088610 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -10.009 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: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -584.303425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.303425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.303425 (E_RNA) where: Base-Base interactions energy: -409.149 where: short stacking energy: -169.914 Base-Backbone interact. energy: -1.637 local terms energy: -173.517300 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -558.455306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.455306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.455306 (E_RNA) where: Base-Base interactions energy: -383.386 where: short stacking energy: -176.275 Base-Backbone interact. energy: -0.160 local terms energy: -174.909249 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -552.328547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.328547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.328547 (E_RNA) where: Base-Base interactions energy: -380.853 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.224 local terms energy: -171.251787 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -508.287063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.287063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.287063 (E_RNA) where: Base-Base interactions energy: -353.473 where: short stacking energy: -137.437 Base-Backbone interact. energy: -0.399 local terms energy: -154.415792 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -30.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -488.703569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.703569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.703569 (E_RNA) where: Base-Base interactions energy: -331.294 where: short stacking energy: -151.790 Base-Backbone interact. energy: -0.322 local terms energy: -157.087949 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -45.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -418.971236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.971236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.971236 (E_RNA) where: Base-Base interactions energy: -272.173 where: short stacking energy: -115.420 Base-Backbone interact. energy: 0.263 local terms energy: -147.060474 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -24.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -411.301044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.301044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.301044 (E_RNA) where: Base-Base interactions energy: -276.276 where: short stacking energy: -131.102 Base-Backbone interact. energy: -1.672 local terms energy: -133.352627 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -261.171880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.171880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.171880 (E_RNA) where: Base-Base interactions energy: -139.870 where: short stacking energy: -86.180 Base-Backbone interact. energy: -1.801 local terms energy: -119.500791 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -21.190 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: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -227.126037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.126037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.126037 (E_RNA) where: Base-Base interactions energy: -116.754 where: short stacking energy: -63.992 Base-Backbone interact. energy: -0.574 local terms energy: -109.797668 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -1.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -225.102596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.102596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.102596 (E_RNA) where: Base-Base interactions energy: -123.358 where: short stacking energy: -70.280 Base-Backbone interact. energy: 1.485 local terms energy: -103.229099 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -586.843324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.843324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.843324 (E_RNA) where: Base-Base interactions energy: -406.522 where: short stacking energy: -174.517 Base-Backbone interact. energy: -1.589 local terms energy: -178.732254 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -53.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -579.640234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.640234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.640234 (E_RNA) where: Base-Base interactions energy: -390.081 where: short stacking energy: -182.367 Base-Backbone interact. energy: 0.041 local terms energy: -189.600592 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -54.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -561.071214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.071214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.071214 (E_RNA) where: Base-Base interactions energy: -389.689 where: short stacking energy: -178.444 Base-Backbone interact. energy: -0.889 local terms energy: -170.493100 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -45.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -524.434620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.434620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.434620 (E_RNA) where: Base-Base interactions energy: -355.874 where: short stacking energy: -139.674 Base-Backbone interact. energy: -0.669 local terms energy: -167.891540 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -489.984920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.984920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.984920 (E_RNA) where: Base-Base interactions energy: -331.454 where: short stacking energy: -151.572 Base-Backbone interact. energy: 1.057 local terms energy: -159.587566 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -414.559852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.559852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.559852 (E_RNA) where: Base-Base interactions energy: -281.622 where: short stacking energy: -120.168 Base-Backbone interact. energy: -0.402 local terms energy: -132.535488 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -26.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -428.231191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.231191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.231191 (E_RNA) where: Base-Base interactions energy: -290.710 where: short stacking energy: -119.964 Base-Backbone interact. energy: -0.189 local terms energy: -137.331871 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -291.118993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.118993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.118993 (E_RNA) where: Base-Base interactions energy: -157.627 where: short stacking energy: -78.239 Base-Backbone interact. energy: -0.279 local terms energy: -133.212223 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -20.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -256.010759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.010759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.010759 (E_RNA) where: Base-Base interactions energy: -137.856 where: short stacking energy: -88.712 Base-Backbone interact. energy: -0.182 local terms energy: -117.973137 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -15.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -211.980008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.980008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.980008 (E_RNA) where: Base-Base interactions energy: -113.488 where: short stacking energy: -63.327 Base-Backbone interact. energy: -0.346 local terms energy: -98.146804 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -5.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -588.103927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.103927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.103927 (E_RNA) where: Base-Base interactions energy: -405.979 where: short stacking energy: -186.682 Base-Backbone interact. energy: -0.587 local terms energy: -181.538141 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -576.441953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.441953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.441953 (E_RNA) where: Base-Base interactions energy: -393.038 where: short stacking energy: -180.220 Base-Backbone interact. energy: -0.252 local terms energy: -183.152085 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -54.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -550.640897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.640897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.640897 (E_RNA) where: Base-Base interactions energy: -385.243 where: short stacking energy: -167.476 Base-Backbone interact. energy: -0.243 local terms energy: -165.154950 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -506.181235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.181235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.181235 (E_RNA) where: Base-Base interactions energy: -341.531 where: short stacking energy: -139.431 Base-Backbone interact. energy: -0.100 local terms energy: -164.550405 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -35.647 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -485.794205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.794205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.794205 (E_RNA) where: Base-Base interactions energy: -328.188 where: short stacking energy: -156.910 Base-Backbone interact. energy: -1.010 local terms energy: -156.596304 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -22.232 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: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -422.122060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.122060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.122060 (E_RNA) where: Base-Base interactions energy: -291.651 where: short stacking energy: -134.938 Base-Backbone interact. energy: -0.283 local terms energy: -130.187249 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -26.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -421.153837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.153837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.153837 (E_RNA) where: Base-Base interactions energy: -292.642 where: short stacking energy: -122.563 Base-Backbone interact. energy: -0.555 local terms energy: -127.956665 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -27.461 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: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -268.740061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.740061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.740061 (E_RNA) where: Base-Base interactions energy: -145.575 where: short stacking energy: -104.233 Base-Backbone interact. energy: -0.236 local terms energy: -122.928606 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -18.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -223.528165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.528165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.528165 (E_RNA) where: Base-Base interactions energy: -123.612 where: short stacking energy: -64.286 Base-Backbone interact. energy: 3.312 local terms energy: -103.228639 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -218.344361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.344361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.344361 (E_RNA) where: Base-Base interactions energy: -113.669 where: short stacking energy: -59.490 Base-Backbone interact. energy: -0.179 local terms energy: -104.495929 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: 1.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -573.011282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.011282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.011282 (E_RNA) where: Base-Base interactions energy: -391.179 where: short stacking energy: -186.294 Base-Backbone interact. energy: -0.186 local terms energy: -181.645773 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -37.498 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -581.729504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.729504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.729504 (E_RNA) where: Base-Base interactions energy: -391.095 where: short stacking energy: -178.769 Base-Backbone interact. energy: -0.588 local terms energy: -190.046675 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -55.634 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: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -529.248090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.248090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.248090 (E_RNA) where: Base-Base interactions energy: -356.474 where: short stacking energy: -160.076 Base-Backbone interact. energy: -0.820 local terms energy: -171.954472 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -511.826703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.826703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.826703 (E_RNA) where: Base-Base interactions energy: -359.203 where: short stacking energy: -145.583 Base-Backbone interact. energy: -0.967 local terms energy: -151.656925 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -500.303003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.303003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.303003 (E_RNA) where: Base-Base interactions energy: -331.521 where: short stacking energy: -157.108 Base-Backbone interact. energy: -1.341 local terms energy: -167.440744 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -41.895 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: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -432.794193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.794193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.794193 (E_RNA) where: Base-Base interactions energy: -279.621 where: short stacking energy: -147.726 Base-Backbone interact. energy: -0.633 local terms energy: -152.540427 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -39.884 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -408.939244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.939244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.939244 (E_RNA) where: Base-Base interactions energy: -266.582 where: short stacking energy: -104.693 Base-Backbone interact. energy: -1.998 local terms energy: -140.359315 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -20.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -238.823854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.823854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.823854 (E_RNA) where: Base-Base interactions energy: -123.949 where: short stacking energy: -76.903 Base-Backbone interact. energy: -0.324 local terms energy: -114.550409 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -10.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -245.256184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.256184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.256184 (E_RNA) where: Base-Base interactions energy: -143.771 where: short stacking energy: -73.226 Base-Backbone interact. energy: 2.179 local terms energy: -103.664022 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: 1.501 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: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -234.147014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.147014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.147014 (E_RNA) where: Base-Base interactions energy: -142.196 where: short stacking energy: -66.831 Base-Backbone interact. energy: 0.188 local terms energy: -92.138857 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -1.424 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: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -593.571320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.571320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.571320 (E_RNA) where: Base-Base interactions energy: -412.118 where: short stacking energy: -192.980 Base-Backbone interact. energy: 0.465 local terms energy: -181.918379 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -53.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -550.162839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.162839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.162839 (E_RNA) where: Base-Base interactions energy: -385.190 where: short stacking energy: -160.725 Base-Backbone interact. energy: -0.961 local terms energy: -164.011754 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -37.857 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -46.348 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: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -578.938985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.938985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.938985 (E_RNA) where: Base-Base interactions energy: -399.681 where: short stacking energy: -180.238 Base-Backbone interact. energy: 1.829 local terms energy: -181.087780 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -26.636 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: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -521.911015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.911015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.911015 (E_RNA) where: Base-Base interactions energy: -357.979 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.969 local terms energy: -162.962545 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -43.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -507.777666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.777666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.777666 (E_RNA) where: Base-Base interactions energy: -359.806 where: short stacking energy: -147.572 Base-Backbone interact. energy: 1.948 local terms energy: -149.919885 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -440.018473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.018473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.018473 (E_RNA) where: Base-Base interactions energy: -305.199 where: short stacking energy: -135.506 Base-Backbone interact. energy: -0.078 local terms energy: -134.741416 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -34.762 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: 51 Temperature: 1.200000 Total energy: -436.603405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.603405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.603405 (E_RNA) where: Base-Base interactions energy: -292.754 where: short stacking energy: -121.580 Base-Backbone interact. energy: -1.160 local terms energy: -142.688987 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -238.931498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.931498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.931498 (E_RNA) where: Base-Base interactions energy: -120.530 where: short stacking energy: -66.601 Base-Backbone interact. energy: 0.508 local terms energy: -118.908977 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -8.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -237.382213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.382213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.382213 (E_RNA) where: Base-Base interactions energy: -141.370 where: short stacking energy: -59.624 Base-Backbone interact. energy: -0.770 local terms energy: -95.242609 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -4.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -219.908121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.908121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.908121 (E_RNA) where: Base-Base interactions energy: -120.058 where: short stacking energy: -43.215 Base-Backbone interact. energy: -0.642 local terms energy: -99.207763 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: 1.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -596.326163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.326163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.326163 (E_RNA) where: Base-Base interactions energy: -411.338 where: short stacking energy: -195.400 Base-Backbone interact. energy: -1.136 local terms energy: -183.851377 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -53.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -568.920814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.920814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.920814 (E_RNA) where: Base-Base interactions energy: -393.636 where: short stacking energy: -178.024 Base-Backbone interact. energy: 0.469 local terms energy: -175.753903 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -45.718 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: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -577.384510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.384510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.384510 (E_RNA) where: Base-Base interactions energy: -399.695 where: short stacking energy: -177.611 Base-Backbone interact. energy: -0.373 local terms energy: -177.316526 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -26.047 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: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -517.585765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.585765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.585765 (E_RNA) where: Base-Base interactions energy: -357.830 where: short stacking energy: -165.346 Base-Backbone interact. energy: -0.777 local terms energy: -158.979037 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -516.487076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.487076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.487076 (E_RNA) where: Base-Base interactions energy: -358.495 where: short stacking energy: -136.433 Base-Backbone interact. energy: -0.098 local terms energy: -157.894295 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -438.311809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.311809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.311809 (E_RNA) where: Base-Base interactions energy: -304.890 where: short stacking energy: -130.579 Base-Backbone interact. energy: -0.336 local terms energy: -133.085324 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -418.587806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.587806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.587806 (E_RNA) where: Base-Base interactions energy: -279.456 where: short stacking energy: -116.803 Base-Backbone interact. energy: -0.744 local terms energy: -138.387659 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -253.098242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.098242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.098242 (E_RNA) where: Base-Base interactions energy: -129.111 where: short stacking energy: -77.456 Base-Backbone interact. energy: 0.630 local terms energy: -124.616762 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -8.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -236.004710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.004710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.004710 (E_RNA) where: Base-Base interactions energy: -127.208 where: short stacking energy: -59.499 Base-Backbone interact. energy: 0.692 local terms energy: -109.488397 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -0.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -221.771474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.771474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.771474 (E_RNA) where: Base-Base interactions energy: -103.384 where: short stacking energy: -54.155 Base-Backbone interact. energy: -0.920 local terms energy: -117.467819 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -0.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -585.948960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.948960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.948960 (E_RNA) where: Base-Base interactions energy: -391.630 where: short stacking energy: -176.504 Base-Backbone interact. energy: -0.853 local terms energy: -193.466382 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -29.617 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: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -592.677287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.677287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.677287 (E_RNA) where: Base-Base interactions energy: -410.562 where: short stacking energy: -185.062 Base-Backbone interact. energy: -0.642 local terms energy: -181.473380 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -53.231 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: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -559.740580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.740580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.740580 (E_RNA) where: Base-Base interactions energy: -388.831 where: short stacking energy: -161.019 Base-Backbone interact. energy: -0.099 local terms energy: -170.809825 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -43.172 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: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -516.292799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.292799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.292799 (E_RNA) where: Base-Base interactions energy: -357.634 where: short stacking energy: -156.974 Base-Backbone interact. energy: -0.547 local terms energy: -158.111708 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -40.518 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: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -516.408228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.408228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.408228 (E_RNA) where: Base-Base interactions energy: -353.437 where: short stacking energy: -147.708 Base-Backbone interact. energy: 1.005 local terms energy: -163.976294 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -24.713 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: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -431.890039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.890039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.890039 (E_RNA) where: Base-Base interactions energy: -286.571 where: short stacking energy: -128.196 Base-Backbone interact. energy: -1.589 local terms energy: -143.730505 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -19.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -418.798296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.798296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.798296 (E_RNA) where: Base-Base interactions energy: -286.646 where: short stacking energy: -118.958 Base-Backbone interact. energy: -1.510 local terms energy: -130.642812 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -250.205752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.205752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.205752 (E_RNA) where: Base-Base interactions energy: -134.241 where: short stacking energy: -82.698 Base-Backbone interact. energy: 0.258 local terms energy: -116.223135 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -13.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -234.391773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.391773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.391773 (E_RNA) where: Base-Base interactions energy: -109.273 where: short stacking energy: -57.716 Base-Backbone interact. energy: -0.549 local terms energy: -124.569829 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -6.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -237.015358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.015358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.015358 (E_RNA) where: Base-Base interactions energy: -132.004 where: short stacking energy: -67.641 Base-Backbone interact. energy: 3.702 local terms energy: -108.713066 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -7.911 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: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -602.617882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.617882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.617882 (E_RNA) where: Base-Base interactions energy: -418.678 where: short stacking energy: -187.818 Base-Backbone interact. energy: -0.327 local terms energy: -183.612961 where: bonds (distance) C4'-P energy: -32.746 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -25.487 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: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -585.200160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.200160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.200160 (E_RNA) where: Base-Base interactions energy: -399.206 where: short stacking energy: -182.540 Base-Backbone interact. energy: -0.459 local terms energy: -185.534458 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -24.516 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: 54 Temperature: 1.000000 Total energy: -582.014550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.014550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.014550 (E_RNA) where: Base-Base interactions energy: -397.506 where: short stacking energy: -177.540 Base-Backbone interact. energy: -0.810 local terms energy: -183.698486 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -39.493 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -48.799 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: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -526.262996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.262996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.262996 (E_RNA) where: Base-Base interactions energy: -349.177 where: short stacking energy: -161.773 Base-Backbone interact. energy: 0.470 local terms energy: -177.556338 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -22.610 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: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -513.838371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.838371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.838371 (E_RNA) where: Base-Base interactions energy: -357.623 where: short stacking energy: -154.808 Base-Backbone interact. energy: -1.270 local terms energy: -154.944555 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -428.433811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.433811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.433811 (E_RNA) where: Base-Base interactions energy: -291.676 where: short stacking energy: -127.446 Base-Backbone interact. energy: -0.035 local terms energy: -136.723588 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -29.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -387.898001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.898001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.898001 (E_RNA) where: Base-Base interactions energy: -241.947 where: short stacking energy: -103.907 Base-Backbone interact. energy: -1.698 local terms energy: -144.253741 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -260.758187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.758187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.758187 (E_RNA) where: Base-Base interactions energy: -141.969 where: short stacking energy: -81.403 Base-Backbone interact. energy: -0.850 local terms energy: -117.938468 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -8.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -270.713537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.713537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.713537 (E_RNA) where: Base-Base interactions energy: -155.899 where: short stacking energy: -97.366 Base-Backbone interact. energy: -0.302 local terms energy: -114.512210 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -20.831 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: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -270.028569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.028569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.028569 (E_RNA) where: Base-Base interactions energy: -166.296 where: short stacking energy: -78.481 Base-Backbone interact. energy: -0.210 local terms energy: -103.521777 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -3.354 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: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -594.692151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.692151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.692151 (E_RNA) where: Base-Base interactions energy: -410.682 where: short stacking energy: -185.748 Base-Backbone interact. energy: -0.099 local terms energy: -183.911678 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -54.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -582.139638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.139638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.139638 (E_RNA) where: Base-Base interactions energy: -403.215 where: short stacking energy: -178.090 Base-Backbone interact. energy: -0.633 local terms energy: -178.291330 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -34.804 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -24.090 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: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -573.480725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.480725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.480725 (E_RNA) where: Base-Base interactions energy: -393.647 where: short stacking energy: -182.408 Base-Backbone interact. energy: -0.067 local terms energy: -179.767315 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -54.131 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: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -524.023421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.023421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.023421 (E_RNA) where: Base-Base interactions energy: -371.560 where: short stacking energy: -140.682 Base-Backbone interact. energy: -0.522 local terms energy: -151.941912 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -523.431335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.431335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.431335 (E_RNA) where: Base-Base interactions energy: -363.413 where: short stacking energy: -173.092 Base-Backbone interact. energy: -0.559 local terms energy: -159.459191 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -25.789 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: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -452.970604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.970604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.970604 (E_RNA) where: Base-Base interactions energy: -311.542 where: short stacking energy: -127.906 Base-Backbone interact. energy: 1.190 local terms energy: -142.618026 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -31.552 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: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -371.829401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.829401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.829401 (E_RNA) where: Base-Base interactions energy: -234.961 where: short stacking energy: -108.461 Base-Backbone interact. energy: -0.446 local terms energy: -136.422129 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -19.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -248.791376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.791376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.791376 (E_RNA) where: Base-Base interactions energy: -133.416 where: short stacking energy: -79.259 Base-Backbone interact. energy: 0.208 local terms energy: -115.583341 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -6.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -236.687400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.687400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.687400 (E_RNA) where: Base-Base interactions energy: -127.137 where: short stacking energy: -63.276 Base-Backbone interact. energy: -1.044 local terms energy: -108.505575 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -1.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -284.750141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.750141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.750141 (E_RNA) where: Base-Base interactions energy: -163.793 where: short stacking energy: -87.372 Base-Backbone interact. energy: -0.482 local terms energy: -120.475518 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -15.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -599.352389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.352389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.352389 (E_RNA) where: Base-Base interactions energy: -409.343 where: short stacking energy: -192.163 Base-Backbone interact. energy: -0.074 local terms energy: -189.935360 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -55.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -549.520330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.520330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.520330 (E_RNA) where: Base-Base interactions energy: -379.074 where: short stacking energy: -164.039 Base-Backbone interact. energy: -1.649 local terms energy: -168.796819 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -584.388032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.388032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.388032 (E_RNA) where: Base-Base interactions energy: -401.128 where: short stacking energy: -183.599 Base-Backbone interact. energy: -0.291 local terms energy: -182.968714 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -23.364 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: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -520.814950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.814950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.814950 (E_RNA) where: Base-Base interactions energy: -368.151 where: short stacking energy: -156.223 Base-Backbone interact. energy: -1.097 local terms energy: -151.567264 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -37.613 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: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -493.555712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.555712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.555712 (E_RNA) where: Base-Base interactions energy: -338.382 where: short stacking energy: -153.392 Base-Backbone interact. energy: 0.116 local terms energy: -155.289576 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -41.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -463.047846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.047846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.047846 (E_RNA) where: Base-Base interactions energy: -315.320 where: short stacking energy: -128.216 Base-Backbone interact. energy: -0.832 local terms energy: -146.895814 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -33.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -364.371174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.371174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.371174 (E_RNA) where: Base-Base interactions energy: -226.273 where: short stacking energy: -96.411 Base-Backbone interact. energy: -0.911 local terms energy: -137.187471 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -17.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -264.014684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.014684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.014684 (E_RNA) where: Base-Base interactions energy: -161.391 where: short stacking energy: -83.463 Base-Backbone interact. energy: 1.020 local terms energy: -103.643639 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -3.555 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: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -244.240730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.240730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.240730 (E_RNA) where: Base-Base interactions energy: -125.887 where: short stacking energy: -73.720 Base-Backbone interact. energy: -0.228 local terms energy: -118.125935 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -13.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -230.350280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.350280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.350280 (E_RNA) where: Base-Base interactions energy: -118.540 where: short stacking energy: -70.788 Base-Backbone interact. energy: -0.337 local terms energy: -111.472734 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -6.874 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: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -599.296723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.296723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.296723 (E_RNA) where: Base-Base interactions energy: -426.184 where: short stacking energy: -182.364 Base-Backbone interact. energy: -0.748 local terms energy: -172.364768 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -578.052427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.052427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.052427 (E_RNA) where: Base-Base interactions energy: -390.445 where: short stacking energy: -182.491 Base-Backbone interact. energy: 0.318 local terms energy: -187.924956 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -554.690581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.690581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.690581 (E_RNA) where: Base-Base interactions energy: -377.334 where: short stacking energy: -174.113 Base-Backbone interact. energy: 0.737 local terms energy: -178.093366 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -36.774 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -45.398 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: 57 Temperature: 1.050000 Total energy: -527.690546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.690546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.690546 (E_RNA) where: Base-Base interactions energy: -378.559 where: short stacking energy: -150.888 Base-Backbone interact. energy: 0.841 local terms energy: -149.972698 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -528.976609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.976609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.976609 (E_RNA) where: Base-Base interactions energy: -368.493 where: short stacking energy: -166.906 Base-Backbone interact. energy: 0.783 local terms energy: -161.267213 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -44.057 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: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -476.128977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.128977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.128977 (E_RNA) where: Base-Base interactions energy: -336.534 where: short stacking energy: -139.762 Base-Backbone interact. energy: 0.353 local terms energy: -139.947972 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -44.437 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: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -386.533360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.533360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.533360 (E_RNA) where: Base-Base interactions energy: -243.671 where: short stacking energy: -110.332 Base-Backbone interact. energy: -1.284 local terms energy: -141.578617 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -26.608 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: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -279.372093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.372093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.372093 (E_RNA) where: Base-Base interactions energy: -178.842 where: short stacking energy: -92.739 Base-Backbone interact. energy: -1.565 local terms energy: -98.964986 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -7.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -249.669666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.669666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.669666 (E_RNA) where: Base-Base interactions energy: -134.872 where: short stacking energy: -68.539 Base-Backbone interact. energy: 0.178 local terms energy: -114.975810 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -5.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -233.292320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.292320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.292320 (E_RNA) where: Base-Base interactions energy: -121.585 where: short stacking energy: -57.081 Base-Backbone interact. energy: 0.257 local terms energy: -111.964266 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -16.342 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: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -583.825125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.825125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.825125 (E_RNA) where: Base-Base interactions energy: -390.869 where: short stacking energy: -175.826 Base-Backbone interact. energy: -0.329 local terms energy: -192.626840 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -595.897796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.897796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.897796 (E_RNA) where: Base-Base interactions energy: -405.603 where: short stacking energy: -184.794 Base-Backbone interact. energy: -0.191 local terms energy: -190.103634 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -37.500 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -52.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -552.666035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.666035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.666035 (E_RNA) where: Base-Base interactions energy: -378.268 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.391 local terms energy: -174.006983 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -517.168893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.168893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.168893 (E_RNA) where: Base-Base interactions energy: -351.929 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.584 local terms energy: -164.656640 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -572.020738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.020738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.020738 (E_RNA) where: Base-Base interactions energy: -393.907 where: short stacking energy: -173.742 Base-Backbone interact. energy: -0.400 local terms energy: -177.713377 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -53.590 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: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -530.189712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.189712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.189712 (E_RNA) where: Base-Base interactions energy: -380.461 where: short stacking energy: -160.990 Base-Backbone interact. energy: 0.689 local terms energy: -150.417258 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -364.093288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.093288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.093288 (E_RNA) where: Base-Base interactions energy: -222.507 where: short stacking energy: -102.317 Base-Backbone interact. energy: -0.638 local terms energy: -140.947817 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -20.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -283.466591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.466591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.466591 (E_RNA) where: Base-Base interactions energy: -178.195 where: short stacking energy: -81.672 Base-Backbone interact. energy: -0.176 local terms energy: -105.094933 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -6.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -251.012093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.012093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.012093 (E_RNA) where: Base-Base interactions energy: -133.117 where: short stacking energy: -74.028 Base-Backbone interact. energy: -0.085 local terms energy: -117.810445 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -4.005 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: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -218.887940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.887940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.887940 (E_RNA) where: Base-Base interactions energy: -113.327 where: short stacking energy: -56.724 Base-Backbone interact. energy: -0.721 local terms energy: -104.839420 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: 0.490 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: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -589.008581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.008581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.008581 (E_RNA) where: Base-Base interactions energy: -401.083 where: short stacking energy: -172.048 Base-Backbone interact. energy: -0.975 local terms energy: -186.951170 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -578.163651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.163651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.163651 (E_RNA) where: Base-Base interactions energy: -394.747 where: short stacking energy: -186.675 Base-Backbone interact. energy: -0.756 local terms energy: -182.660479 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -45.487 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: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -570.136000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.136000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.136000 (E_RNA) where: Base-Base interactions energy: -392.285 where: short stacking energy: -174.572 Base-Backbone interact. energy: -0.379 local terms energy: -177.471507 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -562.378470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.378470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.378470 (E_RNA) where: Base-Base interactions energy: -390.842 where: short stacking energy: -175.617 Base-Backbone interact. energy: -0.060 local terms energy: -171.476181 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -512.511530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.511530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.511530 (E_RNA) where: Base-Base interactions energy: -356.615 where: short stacking energy: -152.658 Base-Backbone interact. energy: -0.263 local terms energy: -155.634448 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -36.203 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -30.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -524.304099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.304099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.304099 (E_RNA) where: Base-Base interactions energy: -358.522 where: short stacking energy: -145.798 Base-Backbone interact. energy: 0.467 local terms energy: -166.249245 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -413.050937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.050937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.050937 (E_RNA) where: Base-Base interactions energy: -278.941 where: short stacking energy: -129.250 Base-Backbone interact. energy: -1.882 local terms energy: -132.227189 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -245.180177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.180177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.180177 (E_RNA) where: Base-Base interactions energy: -143.342 where: short stacking energy: -85.132 Base-Backbone interact. energy: 4.964 local terms energy: -106.802364 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -11.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -293.431743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.431743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.431743 (E_RNA) where: Base-Base interactions energy: -180.144 where: short stacking energy: -67.124 Base-Backbone interact. energy: -1.335 local terms energy: -111.952188 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -6.004 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: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -228.571313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.571313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.571313 (E_RNA) where: Base-Base interactions energy: -122.485 where: short stacking energy: -60.620 Base-Backbone interact. energy: -1.330 local terms energy: -104.756405 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -7.350 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: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -590.635926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.635926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.635926 (E_RNA) where: Base-Base interactions energy: -397.732 where: short stacking energy: -189.129 Base-Backbone interact. energy: -0.505 local terms energy: -192.398868 where: bonds (distance) C4'-P energy: -34.805 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -54.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -561.149615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.149615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.149615 (E_RNA) where: Base-Base interactions energy: -374.073 where: short stacking energy: -179.339 Base-Backbone interact. energy: -1.171 local terms energy: -185.905986 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -564.507150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.507150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.507150 (E_RNA) where: Base-Base interactions energy: -382.689 where: short stacking energy: -176.542 Base-Backbone interact. energy: -0.217 local terms energy: -181.601330 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -548.823103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.823103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.823103 (E_RNA) where: Base-Base interactions energy: -373.602 where: short stacking energy: -170.786 Base-Backbone interact. energy: -0.040 local terms energy: -175.181264 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -509.008549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.008549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.008549 (E_RNA) where: Base-Base interactions energy: -352.267 where: short stacking energy: -151.364 Base-Backbone interact. energy: -0.050 local terms energy: -156.691948 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -499.805761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.805761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.805761 (E_RNA) where: Base-Base interactions energy: -346.732 where: short stacking energy: -126.562 Base-Backbone interact. energy: -0.881 local terms energy: -152.192444 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -414.895045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.895045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.895045 (E_RNA) where: Base-Base interactions energy: -264.238 where: short stacking energy: -126.775 Base-Backbone interact. energy: -0.822 local terms energy: -149.835786 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -238.214015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.214015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.214015 (E_RNA) where: Base-Base interactions energy: -132.318 where: short stacking energy: -80.668 Base-Backbone interact. energy: 0.611 local terms energy: -106.506455 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -13.112 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: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -318.494225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.494225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.494225 (E_RNA) where: Base-Base interactions energy: -201.904 where: short stacking energy: -83.783 Base-Backbone interact. energy: -0.748 local terms energy: -115.842854 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -6.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -227.382855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.382855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.382855 (E_RNA) where: Base-Base interactions energy: -123.356 where: short stacking energy: -60.865 Base-Backbone interact. energy: -0.053 local terms energy: -103.974314 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: 0.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -593.118099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.118099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.118099 (E_RNA) where: Base-Base interactions energy: -407.544 where: short stacking energy: -192.880 Base-Backbone interact. energy: -0.442 local terms energy: -185.132961 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -53.359 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: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -585.500024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.500024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.500024 (E_RNA) where: Base-Base interactions energy: -414.803 where: short stacking energy: -187.349 Base-Backbone interact. energy: -0.838 local terms energy: -169.859082 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -54.730 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: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -553.194834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.194834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.194834 (E_RNA) where: Base-Base interactions energy: -377.953 where: short stacking energy: -162.475 Base-Backbone interact. energy: -1.774 local terms energy: -173.468202 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -550.955353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.955353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.955353 (E_RNA) where: Base-Base interactions energy: -378.071 where: short stacking energy: -168.769 Base-Backbone interact. energy: 0.492 local terms energy: -173.376638 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -53.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -505.823211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.823211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.823211 (E_RNA) where: Base-Base interactions energy: -369.468 where: short stacking energy: -148.774 Base-Backbone interact. energy: -1.363 local terms energy: -134.992863 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -27.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -512.137862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.137862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.137862 (E_RNA) where: Base-Base interactions energy: -353.298 where: short stacking energy: -140.787 Base-Backbone interact. energy: -0.740 local terms energy: -158.100230 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -38.638 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: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -400.704340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.704340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.704340 (E_RNA) where: Base-Base interactions energy: -264.655 where: short stacking energy: -118.051 Base-Backbone interact. energy: -0.222 local terms energy: -135.827475 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -21.760 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: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -346.043525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.043525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.043525 (E_RNA) where: Base-Base interactions energy: -238.308 where: short stacking energy: -95.098 Base-Backbone interact. energy: 0.964 local terms energy: -108.699684 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -9.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -231.194848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.194848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.194848 (E_RNA) where: Base-Base interactions energy: -122.948 where: short stacking energy: -72.381 Base-Backbone interact. energy: 0.053 local terms energy: -108.299755 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -5.005 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: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -199.629207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.629207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.629207 (E_RNA) where: Base-Base interactions energy: -112.132 where: short stacking energy: -63.310 Base-Backbone interact. energy: 1.260 local terms energy: -88.757487 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -3.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -594.177170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.177170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.177170 (E_RNA) where: Base-Base interactions energy: -409.323 where: short stacking energy: -176.429 Base-Backbone interact. energy: -0.119 local terms energy: -184.735638 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -584.791924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.791924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.791924 (E_RNA) where: Base-Base interactions energy: -402.829 where: short stacking energy: -189.864 Base-Backbone interact. energy: -0.545 local terms energy: -181.418652 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -24.021 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: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -546.382352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.382352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.382352 (E_RNA) where: Base-Base interactions energy: -378.411 where: short stacking energy: -179.053 Base-Backbone interact. energy: -3.133 local terms energy: -164.838627 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -557.736591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.736591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.736591 (E_RNA) where: Base-Base interactions energy: -385.528 where: short stacking energy: -177.093 Base-Backbone interact. energy: -0.039 local terms energy: -172.169665 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -536.596113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.596113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.596113 (E_RNA) where: Base-Base interactions energy: -376.908 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.437 local terms energy: -159.251555 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -489.297034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.297034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.297034 (E_RNA) where: Base-Base interactions energy: -345.392 where: short stacking energy: -119.934 Base-Backbone interact. energy: -2.423 local terms energy: -141.482205 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -396.826411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.826411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.826411 (E_RNA) where: Base-Base interactions energy: -260.287 where: short stacking energy: -111.426 Base-Backbone interact. energy: -1.474 local terms energy: -135.065321 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -22.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -340.278300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.278300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.278300 (E_RNA) where: Base-Base interactions energy: -209.411 where: short stacking energy: -90.372 Base-Backbone interact. energy: -0.869 local terms energy: -129.998071 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -13.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -241.351698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.351698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.351698 (E_RNA) where: Base-Base interactions energy: -123.559 where: short stacking energy: -64.218 Base-Backbone interact. energy: -0.753 local terms energy: -117.039735 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -6.578 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: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -178.746463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.746463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.746463 (E_RNA) where: Base-Base interactions energy: -60.508 where: short stacking energy: -57.786 Base-Backbone interact. energy: -1.778 local terms energy: -116.460527 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -6.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -589.261202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.261202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.261202 (E_RNA) where: Base-Base interactions energy: -409.268 where: short stacking energy: -186.224 Base-Backbone interact. energy: -1.344 local terms energy: -178.649208 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -20.014 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: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -576.681399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.681399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.681399 (E_RNA) where: Base-Base interactions energy: -395.295 where: short stacking energy: -187.471 Base-Backbone interact. energy: -0.045 local terms energy: -181.341459 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -562.933883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.933883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.933883 (E_RNA) where: Base-Base interactions energy: -388.585 where: short stacking energy: -169.264 Base-Backbone interact. energy: -0.675 local terms energy: -173.674102 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -39.464 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: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -540.423168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.423168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.423168 (E_RNA) where: Base-Base interactions energy: -381.940 where: short stacking energy: -166.826 Base-Backbone interact. energy: -0.268 local terms energy: -158.214481 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -38.305 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: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -528.373417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.373417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.373417 (E_RNA) where: Base-Base interactions energy: -366.346 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.025 local terms energy: -162.002327 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -501.985276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.985276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.985276 (E_RNA) where: Base-Base interactions energy: -351.749 where: short stacking energy: -136.694 Base-Backbone interact. energy: -0.277 local terms energy: -149.959671 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -17.842 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: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -414.950028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.950028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.950028 (E_RNA) where: Base-Base interactions energy: -278.966 where: short stacking energy: -126.355 Base-Backbone interact. energy: -0.273 local terms energy: -135.711345 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -27.115 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: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -343.878098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.878098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.878098 (E_RNA) where: Base-Base interactions energy: -235.194 where: short stacking energy: -97.264 Base-Backbone interact. energy: -2.090 local terms energy: -106.593853 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -12.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -230.452390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.452390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.452390 (E_RNA) where: Base-Base interactions energy: -112.742 where: short stacking energy: -62.060 Base-Backbone interact. energy: 0.320 local terms energy: -118.030533 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -10.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -202.704993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.704993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.704993 (E_RNA) where: Base-Base interactions energy: -84.292 where: short stacking energy: -55.808 Base-Backbone interact. energy: 0.245 local terms energy: -118.657810 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -5.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -599.170968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.170968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.170968 (E_RNA) where: Base-Base interactions energy: -402.409 where: short stacking energy: -183.361 Base-Backbone interact. energy: -0.550 local terms energy: -196.212230 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -580.694781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.694781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.694781 (E_RNA) where: Base-Base interactions energy: -403.646 where: short stacking energy: -196.236 Base-Backbone interact. energy: -0.452 local terms energy: -176.596135 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -53.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -570.723912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.723912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.723912 (E_RNA) where: Base-Base interactions energy: -402.098 where: short stacking energy: -158.532 Base-Backbone interact. energy: -2.174 local terms energy: -166.451621 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -41.753 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: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -522.942069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.942069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.942069 (E_RNA) where: Base-Base interactions energy: -364.573 where: short stacking energy: -154.525 Base-Backbone interact. energy: -3.144 local terms energy: -155.224476 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -526.960928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.960928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.960928 (E_RNA) where: Base-Base interactions energy: -363.187 where: short stacking energy: -148.599 Base-Backbone interact. energy: -2.683 local terms energy: -161.091077 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -522.211330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.211330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.211330 (E_RNA) where: Base-Base interactions energy: -367.870 where: short stacking energy: -159.498 Base-Backbone interact. energy: -0.336 local terms energy: -154.005367 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -411.943493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.943493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.943493 (E_RNA) where: Base-Base interactions energy: -273.634 where: short stacking energy: -129.187 Base-Backbone interact. energy: -0.144 local terms energy: -138.165258 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -354.599786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.599786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.599786 (E_RNA) where: Base-Base interactions energy: -219.246 where: short stacking energy: -80.521 Base-Backbone interact. energy: -0.428 local terms energy: -134.925974 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -14.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -180.548068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.548068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.548068 (E_RNA) where: Base-Base interactions energy: -75.519 where: short stacking energy: -55.619 Base-Backbone interact. energy: -0.295 local terms energy: -104.733622 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: 1.221 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: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -223.511268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.511268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.511268 (E_RNA) where: Base-Base interactions energy: -119.210 where: short stacking energy: -70.065 Base-Backbone interact. energy: 0.159 local terms energy: -104.460240 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -9.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -590.787540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.787540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.787540 (E_RNA) where: Base-Base interactions energy: -403.190 where: short stacking energy: -194.791 Base-Backbone interact. energy: 0.777 local terms energy: -188.374346 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -37.898 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -52.448 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: 65 Temperature: 0.950000 Total energy: -584.470227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.470227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.470227 (E_RNA) where: Base-Base interactions energy: -412.865 where: short stacking energy: -169.433 Base-Backbone interact. energy: -0.866 local terms energy: -170.739725 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -559.285205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.285205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.285205 (E_RNA) where: Base-Base interactions energy: -381.391 where: short stacking energy: -173.302 Base-Backbone interact. energy: -1.194 local terms energy: -176.700368 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -534.641272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.641272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.641272 (E_RNA) where: Base-Base interactions energy: -378.771 where: short stacking energy: -151.762 Base-Backbone interact. energy: -1.136 local terms energy: -154.734354 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -520.517808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.517808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.517808 (E_RNA) where: Base-Base interactions energy: -352.673 where: short stacking energy: -154.490 Base-Backbone interact. energy: 1.510 local terms energy: -169.354274 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -520.170377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.170377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.170377 (E_RNA) where: Base-Base interactions energy: -360.630 where: short stacking energy: -152.234 Base-Backbone interact. energy: -1.057 local terms energy: -158.482515 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -41.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -412.022077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.022077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.022077 (E_RNA) where: Base-Base interactions energy: -268.754 where: short stacking energy: -111.968 Base-Backbone interact. energy: -0.550 local terms energy: -142.718753 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -17.972 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: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -366.295576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.295576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.295576 (E_RNA) where: Base-Base interactions energy: -235.266 where: short stacking energy: -106.961 Base-Backbone interact. energy: -1.168 local terms energy: -129.861742 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -18.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -164.693705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.693705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.693705 (E_RNA) where: Base-Base interactions energy: -53.297 where: short stacking energy: -41.692 Base-Backbone interact. energy: 0.110 local terms energy: -111.506408 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: 1.802 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: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -243.142191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.142191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.142191 (E_RNA) where: Base-Base interactions energy: -131.197 where: short stacking energy: -48.751 Base-Backbone interact. energy: -0.588 local terms energy: -111.356865 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -35.819 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: 8.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -598.434268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.434268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.434268 (E_RNA) where: Base-Base interactions energy: -430.005 where: short stacking energy: -186.410 Base-Backbone interact. energy: -1.348 local terms energy: -167.081011 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -564.863257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.863257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.863257 (E_RNA) where: Base-Base interactions energy: -386.729 where: short stacking energy: -182.152 Base-Backbone interact. energy: -0.262 local terms energy: -177.872580 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -53.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -564.125464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.125464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.125464 (E_RNA) where: Base-Base interactions energy: -391.784 where: short stacking energy: -184.474 Base-Backbone interact. energy: -0.030 local terms energy: -172.311111 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -52.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -521.327804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.327804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.327804 (E_RNA) where: Base-Base interactions energy: -354.921 where: short stacking energy: -143.668 Base-Backbone interact. energy: -1.112 local terms energy: -165.294727 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -539.530325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.530325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.530325 (E_RNA) where: Base-Base interactions energy: -373.181 where: short stacking energy: -153.743 Base-Backbone interact. energy: -0.282 local terms energy: -166.067667 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -506.001379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.001379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.001379 (E_RNA) where: Base-Base interactions energy: -346.013 where: short stacking energy: -145.705 Base-Backbone interact. energy: -1.579 local terms energy: -158.409351 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -427.453010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.453010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.453010 (E_RNA) where: Base-Base interactions energy: -281.388 where: short stacking energy: -127.368 Base-Backbone interact. energy: 2.737 local terms energy: -148.802067 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -354.733328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.733328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.733328 (E_RNA) where: Base-Base interactions energy: -241.497 where: short stacking energy: -107.928 Base-Backbone interact. energy: 2.128 local terms energy: -115.364719 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -17.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -255.879147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.879147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.879147 (E_RNA) where: Base-Base interactions energy: -156.667 where: short stacking energy: -66.500 Base-Backbone interact. energy: -0.600 local terms energy: -98.612144 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: 2.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -174.135671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.135671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.135671 (E_RNA) where: Base-Base interactions energy: -62.230 where: short stacking energy: -61.664 Base-Backbone interact. energy: 2.101 local terms energy: -114.006976 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -10.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -591.683335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.683335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.683335 (E_RNA) where: Base-Base interactions energy: -420.168 where: short stacking energy: -180.628 Base-Backbone interact. energy: -0.571 local terms energy: -170.944398 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -46.225 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: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -584.889181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.889181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.889181 (E_RNA) where: Base-Base interactions energy: -394.510 where: short stacking energy: -185.040 Base-Backbone interact. energy: 0.457 local terms energy: -190.836213 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -54.136 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: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -573.736870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.736870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.736870 (E_RNA) where: Base-Base interactions energy: -394.621 where: short stacking energy: -170.800 Base-Backbone interact. energy: 0.185 local terms energy: -179.301717 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -38.781 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -545.685786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.685786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.685786 (E_RNA) where: Base-Base interactions energy: -365.648 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.005 local terms energy: -180.032368 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -49.956 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: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -480.785834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.785834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.785834 (E_RNA) where: Base-Base interactions energy: -327.394 where: short stacking energy: -128.458 Base-Backbone interact. energy: -0.689 local terms energy: -152.702712 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -31.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -437.104708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.104708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.104708 (E_RNA) where: Base-Base interactions energy: -294.954 where: short stacking energy: -130.955 Base-Backbone interact. energy: -1.818 local terms energy: -140.332788 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -27.851 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: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -506.725970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.725970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.725970 (E_RNA) where: Base-Base interactions energy: -355.151 where: short stacking energy: -142.691 Base-Backbone interact. energy: 0.120 local terms energy: -151.695069 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -346.594295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.594295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.594295 (E_RNA) where: Base-Base interactions energy: -219.690 where: short stacking energy: -105.019 Base-Backbone interact. energy: -0.635 local terms energy: -126.269597 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -18.276 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: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -233.006783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.006783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.006783 (E_RNA) where: Base-Base interactions energy: -129.480 where: short stacking energy: -78.296 Base-Backbone interact. energy: -0.469 local terms energy: -103.058694 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -10.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -165.544419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.544419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.544419 (E_RNA) where: Base-Base interactions energy: -73.570 where: short stacking energy: -52.723 Base-Backbone interact. energy: -0.418 local terms energy: -91.556649 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: 5.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -600.046478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.046478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.046478 (E_RNA) where: Base-Base interactions energy: -416.180 where: short stacking energy: -190.293 Base-Backbone interact. energy: -0.633 local terms energy: -183.232618 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -53.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -580.735050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.735050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.735050 (E_RNA) where: Base-Base interactions energy: -409.853 where: short stacking energy: -170.847 Base-Backbone interact. energy: 0.067 local terms energy: -170.948962 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -49.605 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: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -554.944130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.944130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.944130 (E_RNA) where: Base-Base interactions energy: -385.398 where: short stacking energy: -171.214 Base-Backbone interact. energy: 0.217 local terms energy: -169.763358 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -46.546 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: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -532.969032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.969032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.969032 (E_RNA) where: Base-Base interactions energy: -365.077 where: short stacking energy: -173.051 Base-Backbone interact. energy: 0.009 local terms energy: -167.901527 where: bonds (distance) C4'-P energy: -34.070 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -480.807006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.807006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.807006 (E_RNA) where: Base-Base interactions energy: -327.607 where: short stacking energy: -137.866 Base-Backbone interact. energy: -2.165 local terms energy: -151.034947 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -442.369258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.369258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.369258 (E_RNA) where: Base-Base interactions energy: -289.429 where: short stacking energy: -107.334 Base-Backbone interact. energy: -2.155 local terms energy: -150.784998 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -27.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -502.697506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.697506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.697506 (E_RNA) where: Base-Base interactions energy: -332.221 where: short stacking energy: -131.510 Base-Backbone interact. energy: -0.703 local terms energy: -169.772780 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -34.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -358.509685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.509685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.509685 (E_RNA) where: Base-Base interactions energy: -221.102 where: short stacking energy: -103.045 Base-Backbone interact. energy: -0.728 local terms energy: -136.679910 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -21.094 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: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -253.044934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.044934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.044934 (E_RNA) where: Base-Base interactions energy: -132.905 where: short stacking energy: -81.929 Base-Backbone interact. energy: -0.641 local terms energy: -119.498989 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -13.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -200.049107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.049107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.049107 (E_RNA) where: Base-Base interactions energy: -100.136 where: short stacking energy: -48.506 Base-Backbone interact. energy: 3.839 local terms energy: -103.752078 where: bonds (distance) C4'-P energy: -32.664 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: 2.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -591.553102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.553102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.553102 (E_RNA) where: Base-Base interactions energy: -398.704 where: short stacking energy: -187.216 Base-Backbone interact. energy: -0.274 local terms energy: -192.574393 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -54.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -595.175292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.175292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.175292 (E_RNA) where: Base-Base interactions energy: -414.934 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.401 local terms energy: -179.841002 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -557.727832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.727832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.727832 (E_RNA) where: Base-Base interactions energy: -387.663 where: short stacking energy: -164.084 Base-Backbone interact. energy: -0.883 local terms energy: -169.182036 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -43.486 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: 69 Temperature: 1.050000 Total energy: -513.519409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.519409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.519409 (E_RNA) where: Base-Base interactions energy: -355.846 where: short stacking energy: -158.005 Base-Backbone interact. energy: -1.658 local terms energy: -156.015445 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -481.584663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.584663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.584663 (E_RNA) where: Base-Base interactions energy: -333.371 where: short stacking energy: -135.074 Base-Backbone interact. energy: -1.336 local terms energy: -146.877410 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -532.115618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.115618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.115618 (E_RNA) where: Base-Base interactions energy: -376.966 where: short stacking energy: -149.361 Base-Backbone interact. energy: -0.083 local terms energy: -155.066215 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -420.838993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.838993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.838993 (E_RNA) where: Base-Base interactions energy: -270.745 where: short stacking energy: -116.229 Base-Backbone interact. energy: -0.918 local terms energy: -149.176296 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -23.800 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: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -358.587333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.587333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.587333 (E_RNA) where: Base-Base interactions energy: -237.374 where: short stacking energy: -100.702 Base-Backbone interact. energy: 0.294 local terms energy: -121.506579 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -24.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -248.986263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.986263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.986263 (E_RNA) where: Base-Base interactions energy: -133.812 where: short stacking energy: -68.930 Base-Backbone interact. energy: -0.590 local terms energy: -114.583845 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -11.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -224.971086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.971086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.971086 (E_RNA) where: Base-Base interactions energy: -119.580 where: short stacking energy: -73.606 Base-Backbone interact. energy: -0.568 local terms energy: -104.823195 where: bonds (distance) C4'-P energy: -34.274 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: 0.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -582.291456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.291456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.291456 (E_RNA) where: Base-Base interactions energy: -398.824 where: short stacking energy: -179.162 Base-Backbone interact. energy: -0.370 local terms energy: -183.097244 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -38.422 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -54.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -582.488642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.488642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.488642 (E_RNA) where: Base-Base interactions energy: -407.148 where: short stacking energy: -162.733 Base-Backbone interact. energy: -1.520 local terms energy: -173.820806 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -572.921179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.921179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.921179 (E_RNA) where: Base-Base interactions energy: -397.916 where: short stacking energy: -175.515 Base-Backbone interact. energy: -0.793 local terms energy: -174.212474 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -44.631 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: 70 Temperature: 1.050000 Total energy: -502.854518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.854518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.854518 (E_RNA) where: Base-Base interactions energy: -335.496 where: short stacking energy: -148.874 Base-Backbone interact. energy: -0.873 local terms energy: -166.485774 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -20.227 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: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -538.420016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.420016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.420016 (E_RNA) where: Base-Base interactions energy: -381.933 where: short stacking energy: -152.839 Base-Backbone interact. energy: 0.445 local terms energy: -156.931906 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -41.355 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: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -503.416922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.416922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.416922 (E_RNA) where: Base-Base interactions energy: -348.509 where: short stacking energy: -155.182 Base-Backbone interact. energy: -0.153 local terms energy: -154.755218 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -434.268512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.268512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.268512 (E_RNA) where: Base-Base interactions energy: -296.524 where: short stacking energy: -132.388 Base-Backbone interact. energy: 0.629 local terms energy: -138.373627 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -31.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -353.836924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.836924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.836924 (E_RNA) where: Base-Base interactions energy: -244.727 where: short stacking energy: -111.194 Base-Backbone interact. energy: -1.516 local terms energy: -107.593939 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -27.864 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: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -229.667562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.667562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.667562 (E_RNA) where: Base-Base interactions energy: -138.847 where: short stacking energy: -87.599 Base-Backbone interact. energy: -0.914 local terms energy: -89.906804 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -2.410 tors. eta vs tors. theta energy: -7.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -230.841746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.841746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.841746 (E_RNA) where: Base-Base interactions energy: -117.884 where: short stacking energy: -65.427 Base-Backbone interact. energy: 0.482 local terms energy: -113.439754 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -8.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -582.446225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.446225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.446225 (E_RNA) where: Base-Base interactions energy: -403.872 where: short stacking energy: -176.245 Base-Backbone interact. energy: -0.110 local terms energy: -178.463545 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -588.216600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.216600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.216600 (E_RNA) where: Base-Base interactions energy: -409.669 where: short stacking energy: -181.427 Base-Backbone interact. energy: -1.120 local terms energy: -177.426758 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -568.780245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.780245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.780245 (E_RNA) where: Base-Base interactions energy: -400.569 where: short stacking energy: -173.954 Base-Backbone interact. energy: -0.652 local terms energy: -167.559533 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -24.449 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: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -560.840635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.840635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.840635 (E_RNA) where: Base-Base interactions energy: -405.678 where: short stacking energy: -165.541 Base-Backbone interact. energy: -0.377 local terms energy: -154.785357 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -527.473588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.473588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.473588 (E_RNA) where: Base-Base interactions energy: -353.913 where: short stacking energy: -174.877 Base-Backbone interact. energy: -0.349 local terms energy: -173.211057 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -54.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -507.905116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.905116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.905116 (E_RNA) where: Base-Base interactions energy: -348.017 where: short stacking energy: -146.880 Base-Backbone interact. energy: -0.382 local terms energy: -159.505411 where: bonds (distance) C4'-P energy: -37.227 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -401.634293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.634293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.634293 (E_RNA) where: Base-Base interactions energy: -273.267 where: short stacking energy: -115.638 Base-Backbone interact. energy: -1.942 local terms energy: -126.425604 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -21.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -362.952755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.952755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.952755 (E_RNA) where: Base-Base interactions energy: -226.785 where: short stacking energy: -95.904 Base-Backbone interact. energy: -0.741 local terms energy: -135.427318 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -15.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -253.990226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.990226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.990226 (E_RNA) where: Base-Base interactions energy: -144.797 where: short stacking energy: -80.865 Base-Backbone interact. energy: -0.278 local terms energy: -108.915329 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -8.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -272.680959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.680959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.680959 (E_RNA) where: Base-Base interactions energy: -156.521 where: short stacking energy: -62.612 Base-Backbone interact. energy: 0.011 local terms energy: -116.171342 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -4.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -580.332264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.332264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.332264 (E_RNA) where: Base-Base interactions energy: -404.379 where: short stacking energy: -190.907 Base-Backbone interact. energy: -0.391 local terms energy: -175.562946 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -564.702222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.702222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.702222 (E_RNA) where: Base-Base interactions energy: -384.552 where: short stacking energy: -169.335 Base-Backbone interact. energy: -0.177 local terms energy: -179.973433 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -585.304219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.304219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.304219 (E_RNA) where: Base-Base interactions energy: -414.502 where: short stacking energy: -158.590 Base-Backbone interact. energy: 0.134 local terms energy: -170.936757 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -37.774 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -567.344347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.344347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.344347 (E_RNA) where: Base-Base interactions energy: -408.460 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.828 local terms energy: -158.055579 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -43.914 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: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -523.307044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.307044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.307044 (E_RNA) where: Base-Base interactions energy: -362.416 where: short stacking energy: -160.706 Base-Backbone interact. energy: -0.130 local terms energy: -160.760429 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -46.998 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: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -477.028471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.028471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.028471 (E_RNA) where: Base-Base interactions energy: -333.611 where: short stacking energy: -142.740 Base-Backbone interact. energy: -0.666 local terms energy: -142.751116 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -29.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -364.854165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.854165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.854165 (E_RNA) where: Base-Base interactions energy: -249.881 where: short stacking energy: -118.902 Base-Backbone interact. energy: 2.857 local terms energy: -117.830185 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -19.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -394.338822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.338822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.338822 (E_RNA) where: Base-Base interactions energy: -260.770 where: short stacking energy: -108.698 Base-Backbone interact. energy: -2.518 local terms energy: -131.050846 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -22.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -344.950620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.950620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.950620 (E_RNA) where: Base-Base interactions energy: -226.540 where: short stacking energy: -87.557 Base-Backbone interact. energy: -1.942 local terms energy: -116.468899 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -13.875 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: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -242.097818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.097818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.097818 (E_RNA) where: Base-Base interactions energy: -133.335 where: short stacking energy: -78.644 Base-Backbone interact. energy: 0.542 local terms energy: -109.304571 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -7.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -577.234259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.234259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.234259 (E_RNA) where: Base-Base interactions energy: -403.089 where: short stacking energy: -181.534 Base-Backbone interact. energy: -0.340 local terms energy: -173.804550 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -54.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -593.843986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.843986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.843986 (E_RNA) where: Base-Base interactions energy: -399.867 where: short stacking energy: -175.242 Base-Backbone interact. energy: -0.892 local terms energy: -193.084380 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -559.749449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.749449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.749449 (E_RNA) where: Base-Base interactions energy: -379.586 where: short stacking energy: -177.039 Base-Backbone interact. energy: -0.181 local terms energy: -179.982554 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -567.327118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.327118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.327118 (E_RNA) where: Base-Base interactions energy: -391.848 where: short stacking energy: -162.677 Base-Backbone interact. energy: 1.719 local terms energy: -177.198218 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -513.388704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.388704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.388704 (E_RNA) where: Base-Base interactions energy: -354.287 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.225 local terms energy: -158.876285 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -41.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -480.618531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.618531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.618531 (E_RNA) where: Base-Base interactions energy: -333.800 where: short stacking energy: -126.320 Base-Backbone interact. energy: 0.475 local terms energy: -147.293409 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -366.771172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.771172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.771172 (E_RNA) where: Base-Base interactions energy: -233.075 where: short stacking energy: -103.437 Base-Backbone interact. energy: -0.856 local terms energy: -132.839927 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -10.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -369.984116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.984116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.984116 (E_RNA) where: Base-Base interactions energy: -239.830 where: short stacking energy: -95.478 Base-Backbone interact. energy: 1.032 local terms energy: -131.186311 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -12.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -325.594050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.594050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.594050 (E_RNA) where: Base-Base interactions energy: -200.932 where: short stacking energy: -101.431 Base-Backbone interact. energy: -0.078 local terms energy: -124.584812 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -18.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -254.031239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.031239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.031239 (E_RNA) where: Base-Base interactions energy: -145.739 where: short stacking energy: -72.498 Base-Backbone interact. energy: -0.140 local terms energy: -108.152429 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -10.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -597.915026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.915026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.915026 (E_RNA) where: Base-Base interactions energy: -408.025 where: short stacking energy: -186.759 Base-Backbone interact. energy: -0.434 local terms energy: -189.455771 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -25.383 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: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -565.841551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.841551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.841551 (E_RNA) where: Base-Base interactions energy: -381.281 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.433 local terms energy: -184.127734 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -48.622 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: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -598.197005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.197005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.197005 (E_RNA) where: Base-Base interactions energy: -410.933 where: short stacking energy: -189.406 Base-Backbone interact. energy: 0.544 local terms energy: -187.808161 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -52.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -547.591786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.591786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.591786 (E_RNA) where: Base-Base interactions energy: -379.621 where: short stacking energy: -178.328 Base-Backbone interact. energy: 0.080 local terms energy: -168.050366 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -488.470558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.470558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.470558 (E_RNA) where: Base-Base interactions energy: -348.597 where: short stacking energy: -150.737 Base-Backbone interact. energy: 0.336 local terms energy: -140.208775 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -486.087004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.087004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.087004 (E_RNA) where: Base-Base interactions energy: -337.336 where: short stacking energy: -138.764 Base-Backbone interact. energy: 2.814 local terms energy: -151.564621 where: bonds (distance) C4'-P energy: -32.945 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -346.072440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.072440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.072440 (E_RNA) where: Base-Base interactions energy: -233.639 where: short stacking energy: -99.836 Base-Backbone interact. energy: 3.812 local terms energy: -116.245284 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -14.637 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: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -353.248116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.248116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.248116 (E_RNA) where: Base-Base interactions energy: -236.293 where: short stacking energy: -106.516 Base-Backbone interact. energy: -0.711 local terms energy: -116.244071 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -12.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -328.380198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.380198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.380198 (E_RNA) where: Base-Base interactions energy: -219.117 where: short stacking energy: -115.636 Base-Backbone interact. energy: 4.936 local terms energy: -114.198967 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -21.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -219.128658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.128658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.128658 (E_RNA) where: Base-Base interactions energy: -116.916 where: short stacking energy: -60.354 Base-Backbone interact. energy: -0.130 local terms energy: -102.082590 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -8.491 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: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -604.284400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.284400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.284400 (E_RNA) where: Base-Base interactions energy: -432.013 where: short stacking energy: -184.409 Base-Backbone interact. energy: -0.209 local terms energy: -172.061666 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -568.587600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.587600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.587600 (E_RNA) where: Base-Base interactions energy: -383.756 where: short stacking energy: -179.048 Base-Backbone interact. energy: -0.463 local terms energy: -184.368627 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -594.101308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.101308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.101308 (E_RNA) where: Base-Base interactions energy: -410.162 where: short stacking energy: -173.322 Base-Backbone interact. energy: -0.897 local terms energy: -183.041801 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -35.903 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -532.493962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.493962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.493962 (E_RNA) where: Base-Base interactions energy: -357.556 where: short stacking energy: -160.590 Base-Backbone interact. energy: 0.245 local terms energy: -175.182456 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -491.152336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.152336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.152336 (E_RNA) where: Base-Base interactions energy: -338.662 where: short stacking energy: -157.873 Base-Backbone interact. energy: -0.390 local terms energy: -152.100676 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -470.286154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.286154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.286154 (E_RNA) where: Base-Base interactions energy: -349.072 where: short stacking energy: -144.176 Base-Backbone interact. energy: -0.075 local terms energy: -121.140002 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -366.704163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.704163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.704163 (E_RNA) where: Base-Base interactions energy: -242.282 where: short stacking energy: -100.158 Base-Backbone interact. energy: 0.928 local terms energy: -125.350224 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -14.591 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: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -369.301595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.301595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.301595 (E_RNA) where: Base-Base interactions energy: -244.165 where: short stacking energy: -105.590 Base-Backbone interact. energy: 2.151 local terms energy: -127.287098 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -22.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -332.353494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.353494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.353494 (E_RNA) where: Base-Base interactions energy: -203.222 where: short stacking energy: -97.180 Base-Backbone interact. energy: -0.705 local terms energy: -128.426910 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -24.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -231.413561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.413561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.413561 (E_RNA) where: Base-Base interactions energy: -125.310 where: short stacking energy: -67.937 Base-Backbone interact. energy: 6.336 local terms energy: -112.440125 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -7.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -611.162265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.162265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.162265 (E_RNA) where: Base-Base interactions energy: -414.718 where: short stacking energy: -174.836 Base-Backbone interact. energy: -0.097 local terms energy: -196.347831 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -53.242 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: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -556.829897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.829897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.829897 (E_RNA) where: Base-Base interactions energy: -371.382 where: short stacking energy: -162.524 Base-Backbone interact. energy: 0.026 local terms energy: -185.473483 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -578.175413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.175413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.175413 (E_RNA) where: Base-Base interactions energy: -397.833 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.477 local terms energy: -179.865834 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -544.656640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.656640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.656640 (E_RNA) where: Base-Base interactions energy: -371.660 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.074 local terms energy: -172.922511 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -465.895290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.895290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.895290 (E_RNA) where: Base-Base interactions energy: -322.200 where: short stacking energy: -141.173 Base-Backbone interact. energy: 2.754 local terms energy: -146.448733 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -476.715892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.715892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.715892 (E_RNA) where: Base-Base interactions energy: -327.397 where: short stacking energy: -148.175 Base-Backbone interact. energy: -0.147 local terms energy: -149.171915 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -37.776 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: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -362.236369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.236369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.236369 (E_RNA) where: Base-Base interactions energy: -219.073 where: short stacking energy: -116.776 Base-Backbone interact. energy: -1.207 local terms energy: -141.956883 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -346.367217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.367217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.367217 (E_RNA) where: Base-Base interactions energy: -216.632 where: short stacking energy: -99.317 Base-Backbone interact. energy: -0.025 local terms energy: -129.709411 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -17.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -353.555052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.555052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.555052 (E_RNA) where: Base-Base interactions energy: -218.561 where: short stacking energy: -99.982 Base-Backbone interact. energy: -0.153 local terms energy: -134.841943 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -237.210201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.210201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.210201 (E_RNA) where: Base-Base interactions energy: -117.602 where: short stacking energy: -62.179 Base-Backbone interact. energy: -0.645 local terms energy: -118.963248 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -11.253 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: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -608.543147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.543147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.543147 (E_RNA) where: Base-Base interactions energy: -421.936 where: short stacking energy: -190.193 Base-Backbone interact. energy: -0.119 local terms energy: -186.488833 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -564.181136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.181136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.181136 (E_RNA) where: Base-Base interactions energy: -384.556 where: short stacking energy: -171.361 Base-Backbone interact. energy: -0.876 local terms energy: -178.749603 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -586.829372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.829372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.829372 (E_RNA) where: Base-Base interactions energy: -411.907 where: short stacking energy: -174.272 Base-Backbone interact. energy: -0.658 local terms energy: -174.264574 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -47.331 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: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -547.179171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.179171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.179171 (E_RNA) where: Base-Base interactions energy: -396.463 where: short stacking energy: -169.038 Base-Backbone interact. energy: 0.842 local terms energy: -151.557202 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -17.626 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: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -475.236505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.236505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.236505 (E_RNA) where: Base-Base interactions energy: -322.584 where: short stacking energy: -155.999 Base-Backbone interact. energy: -0.205 local terms energy: -152.447001 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -506.915886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.915886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.915886 (E_RNA) where: Base-Base interactions energy: -349.741 where: short stacking energy: -161.265 Base-Backbone interact. energy: -0.201 local terms energy: -156.973282 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -45.162 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: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -381.067989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.067989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.067989 (E_RNA) where: Base-Base interactions energy: -242.157 where: short stacking energy: -115.263 Base-Backbone interact. energy: -0.600 local terms energy: -138.311253 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -28.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -317.761657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.761657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.761657 (E_RNA) where: Base-Base interactions energy: -186.233 where: short stacking energy: -97.750 Base-Backbone interact. energy: -0.894 local terms energy: -130.635113 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -306.351668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.351668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.351668 (E_RNA) where: Base-Base interactions energy: -180.804 where: short stacking energy: -84.745 Base-Backbone interact. energy: 0.030 local terms energy: -125.577690 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -37.381 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -14.867 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: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -233.506775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.506775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.506775 (E_RNA) where: Base-Base interactions energy: -131.562 where: short stacking energy: -60.145 Base-Backbone interact. energy: -1.480 local terms energy: -100.464303 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -10.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -598.545656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.545656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.545656 (E_RNA) where: Base-Base interactions energy: -414.205 where: short stacking energy: -180.653 Base-Backbone interact. energy: -1.063 local terms energy: -183.278266 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -568.488242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.488242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.488242 (E_RNA) where: Base-Base interactions energy: -390.672 where: short stacking energy: -183.070 Base-Backbone interact. energy: -0.678 local terms energy: -177.138738 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -570.933373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.933373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.933373 (E_RNA) where: Base-Base interactions energy: -405.616 where: short stacking energy: -156.712 Base-Backbone interact. energy: -0.078 local terms energy: -165.239280 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -42.118 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: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -554.584484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.584484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.584484 (E_RNA) where: Base-Base interactions energy: -379.399 where: short stacking energy: -166.805 Base-Backbone interact. energy: -1.320 local terms energy: -173.865596 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -41.985 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: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -511.912802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.912802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.912802 (E_RNA) where: Base-Base interactions energy: -364.445 where: short stacking energy: -143.507 Base-Backbone interact. energy: -0.782 local terms energy: -146.685445 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -485.088668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.088668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.088668 (E_RNA) where: Base-Base interactions energy: -331.191 where: short stacking energy: -158.522 Base-Backbone interact. energy: -0.324 local terms energy: -153.573711 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -44.894 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: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -364.602199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.602199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.602199 (E_RNA) where: Base-Base interactions energy: -256.426 where: short stacking energy: -117.249 Base-Backbone interact. energy: 6.807 local terms energy: -114.982905 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -21.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -323.413163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.413163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.413163 (E_RNA) where: Base-Base interactions energy: -206.455 where: short stacking energy: -82.550 Base-Backbone interact. energy: -2.632 local terms energy: -114.326469 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -11.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -292.224770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.224770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.224770 (E_RNA) where: Base-Base interactions energy: -183.816 where: short stacking energy: -87.594 Base-Backbone interact. energy: -0.641 local terms energy: -107.767231 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -11.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -218.231992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.231992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.231992 (E_RNA) where: Base-Base interactions energy: -115.895 where: short stacking energy: -67.094 Base-Backbone interact. energy: -0.100 local terms energy: -102.236879 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -1.405 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: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -603.844956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.844956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.844956 (E_RNA) where: Base-Base interactions energy: -409.651 where: short stacking energy: -183.779 Base-Backbone interact. energy: -0.298 local terms energy: -193.896049 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -56.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -595.521290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.521290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.521290 (E_RNA) where: Base-Base interactions energy: -412.414 where: short stacking energy: -182.709 Base-Backbone interact. energy: 1.059 local terms energy: -184.166136 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -50.570 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: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -558.169325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.169325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.169325 (E_RNA) where: Base-Base interactions energy: -376.550 where: short stacking energy: -177.252 Base-Backbone interact. energy: -1.259 local terms energy: -180.360071 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -39.489 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -48.116 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: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -568.599772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.599772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.599772 (E_RNA) where: Base-Base interactions energy: -396.554 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.787 local terms energy: -171.258895 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -43.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -493.767143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.767143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.767143 (E_RNA) where: Base-Base interactions energy: -352.315 where: short stacking energy: -142.387 Base-Backbone interact. energy: 1.288 local terms energy: -142.739627 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -455.257746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.257746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.257746 (E_RNA) where: Base-Base interactions energy: -308.100 where: short stacking energy: -139.047 Base-Backbone interact. energy: -0.103 local terms energy: -147.054873 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -368.300587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.300587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.300587 (E_RNA) where: Base-Base interactions energy: -235.842 where: short stacking energy: -95.758 Base-Backbone interact. energy: -0.511 local terms energy: -131.947355 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -14.951 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: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -291.261199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.261199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.261199 (E_RNA) where: Base-Base interactions energy: -171.533 where: short stacking energy: -86.847 Base-Backbone interact. energy: -0.678 local terms energy: -119.050447 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -9.175 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: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -300.369176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.369176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.369176 (E_RNA) where: Base-Base interactions energy: -181.055 where: short stacking energy: -75.127 Base-Backbone interact. energy: -1.910 local terms energy: -117.404518 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -8.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -235.436652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.436652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.436652 (E_RNA) where: Base-Base interactions energy: -126.128 where: short stacking energy: -71.192 Base-Backbone interact. energy: -0.341 local terms energy: -108.967424 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -6.109 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: 80 Temperature: 0.900000 Total energy: -600.038821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.038821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.038821 (E_RNA) where: Base-Base interactions energy: -408.980 where: short stacking energy: -187.847 Base-Backbone interact. energy: -1.219 local terms energy: -189.839989 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -592.874206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.874206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.874206 (E_RNA) where: Base-Base interactions energy: -415.720 where: short stacking energy: -177.385 Base-Backbone interact. energy: -1.427 local terms energy: -175.727604 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -54.333 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: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -567.701793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.701793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.701793 (E_RNA) where: Base-Base interactions energy: -403.230 where: short stacking energy: -170.639 Base-Backbone interact. energy: -1.227 local terms energy: -163.244828 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -41.985 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: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -549.701237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.701237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.701237 (E_RNA) where: Base-Base interactions energy: -374.890 where: short stacking energy: -179.017 Base-Backbone interact. energy: -0.546 local terms energy: -174.265121 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -53.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -484.669897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.669897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.669897 (E_RNA) where: Base-Base interactions energy: -344.533 where: short stacking energy: -148.324 Base-Backbone interact. energy: -0.349 local terms energy: -139.787357 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -25.055 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: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -480.132502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.132502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.132502 (E_RNA) where: Base-Base interactions energy: -324.017 where: short stacking energy: -135.073 Base-Backbone interact. energy: -1.456 local terms energy: -154.659972 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -325.859249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.859249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.859249 (E_RNA) where: Base-Base interactions energy: -204.418 where: short stacking energy: -101.573 Base-Backbone interact. energy: -0.853 local terms energy: -120.588157 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -18.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -348.788393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.788393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.788393 (E_RNA) where: Base-Base interactions energy: -225.316 where: short stacking energy: -115.431 Base-Backbone interact. energy: 0.607 local terms energy: -124.078845 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -21.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -291.673776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.673776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.673776 (E_RNA) where: Base-Base interactions energy: -172.537 where: short stacking energy: -79.142 Base-Backbone interact. energy: -1.199 local terms energy: -117.938020 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -16.064 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: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -241.669548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.669548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.669548 (E_RNA) where: Base-Base interactions energy: -127.720 where: short stacking energy: -79.125 Base-Backbone interact. energy: 0.795 local terms energy: -114.744126 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -17.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -597.054757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.054757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.054757 (E_RNA) where: Base-Base interactions energy: -404.875 where: short stacking energy: -183.049 Base-Backbone interact. energy: -0.187 local terms energy: -191.993064 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -587.042525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.042525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.042525 (E_RNA) where: Base-Base interactions energy: -410.548 where: short stacking energy: -171.357 Base-Backbone interact. energy: 0.982 local terms energy: -177.476289 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -36.804 flat angles P-C4'-P energy: -24.694 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: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -560.382276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.382276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.382276 (E_RNA) where: Base-Base interactions energy: -384.142 where: short stacking energy: -179.865 Base-Backbone interact. energy: -0.435 local terms energy: -175.804815 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -38.347 flat angles P-C4'-P energy: -26.113 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: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -554.998011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.998011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.998011 (E_RNA) where: Base-Base interactions energy: -393.481 where: short stacking energy: -168.250 Base-Backbone interact. energy: 1.581 local terms energy: -163.098387 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -473.801789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.801789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.801789 (E_RNA) where: Base-Base interactions energy: -324.701 where: short stacking energy: -146.720 Base-Backbone interact. energy: -0.502 local terms energy: -148.598836 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -474.997037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.997037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.997037 (E_RNA) where: Base-Base interactions energy: -323.804 where: short stacking energy: -144.677 Base-Backbone interact. energy: -0.822 local terms energy: -150.370983 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -325.642459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.642459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.642459 (E_RNA) where: Base-Base interactions energy: -226.910 where: short stacking energy: -102.964 Base-Backbone interact. energy: 4.719 local terms energy: -103.450849 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -17.726 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: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -367.421534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.421534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.421534 (E_RNA) where: Base-Base interactions energy: -240.269 where: short stacking energy: -104.850 Base-Backbone interact. energy: -1.325 local terms energy: -125.828102 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -17.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -296.299868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.299868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.299868 (E_RNA) where: Base-Base interactions energy: -183.340 where: short stacking energy: -88.469 Base-Backbone interact. energy: -1.394 local terms energy: -111.565793 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -9.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -225.342085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.342085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.342085 (E_RNA) where: Base-Base interactions energy: -117.191 where: short stacking energy: -64.122 Base-Backbone interact. energy: -0.535 local terms energy: -107.616529 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -5.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -599.715925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.715925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.715925 (E_RNA) where: Base-Base interactions energy: -418.629 where: short stacking energy: -188.243 Base-Backbone interact. energy: -1.314 local terms energy: -179.772206 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -37.177 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -50.892 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: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -593.512223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.512223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.512223 (E_RNA) where: Base-Base interactions energy: -423.407 where: short stacking energy: -184.079 Base-Backbone interact. energy: -0.888 local terms energy: -169.217189 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -43.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -551.132643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.132643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.132643 (E_RNA) where: Base-Base interactions energy: -383.141 where: short stacking energy: -160.009 Base-Backbone interact. energy: -1.164 local terms energy: -166.828000 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -41.888 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: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -569.854118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.854118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.854118 (E_RNA) where: Base-Base interactions energy: -390.015 where: short stacking energy: -176.703 Base-Backbone interact. energy: -1.149 local terms energy: -178.689950 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -18.492 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: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -471.967191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.967191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.967191 (E_RNA) where: Base-Base interactions energy: -307.802 where: short stacking energy: -140.016 Base-Backbone interact. energy: -0.413 local terms energy: -163.752875 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -39.468 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: 82 Temperature: 1.150000 Total energy: -501.812900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.812900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.812900 (E_RNA) where: Base-Base interactions energy: -347.295 where: short stacking energy: -145.871 Base-Backbone interact. energy: -0.052 local terms energy: -154.466152 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -42.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -376.658241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.658241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.658241 (E_RNA) where: Base-Base interactions energy: -238.002 where: short stacking energy: -103.271 Base-Backbone interact. energy: 3.432 local terms energy: -142.088530 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -19.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -335.895551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.895551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.895551 (E_RNA) where: Base-Base interactions energy: -202.820 where: short stacking energy: -93.364 Base-Backbone interact. energy: -1.216 local terms energy: -131.858821 where: bonds (distance) C4'-P energy: -35.367 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -21.846 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: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -301.484258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.484258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.484258 (E_RNA) where: Base-Base interactions energy: -199.783 where: short stacking energy: -86.588 Base-Backbone interact. energy: 0.791 local terms energy: -102.491982 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -13.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -249.478998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.478998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.478998 (E_RNA) where: Base-Base interactions energy: -133.498 where: short stacking energy: -67.767 Base-Backbone interact. energy: -0.586 local terms energy: -115.394639 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -11.834 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: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -606.546504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.546504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.546504 (E_RNA) where: Base-Base interactions energy: -420.811 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.571 local terms energy: -185.164437 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -23.193 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: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -577.239506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.239506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.239506 (E_RNA) where: Base-Base interactions energy: -399.273 where: short stacking energy: -183.865 Base-Backbone interact. energy: -0.122 local terms energy: -177.843702 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -49.151 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: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -559.514092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.514092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.514092 (E_RNA) where: Base-Base interactions energy: -379.860 where: short stacking energy: -174.710 Base-Backbone interact. energy: -0.910 local terms energy: -178.744019 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -496.540816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.540816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.540816 (E_RNA) where: Base-Base interactions energy: -332.085 where: short stacking energy: -141.537 Base-Backbone interact. energy: -0.464 local terms energy: -163.992041 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -551.924604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.924604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.924604 (E_RNA) where: Base-Base interactions energy: -378.722 where: short stacking energy: -172.281 Base-Backbone interact. energy: -1.304 local terms energy: -171.899080 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -50.211 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: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -531.865156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.865156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.865156 (E_RNA) where: Base-Base interactions energy: -361.087 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.941 local terms energy: -169.837578 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -43.899 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: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -379.509968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.509968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.509968 (E_RNA) where: Base-Base interactions energy: -248.380 where: short stacking energy: -121.943 Base-Backbone interact. energy: 1.535 local terms energy: -132.664632 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -353.455888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.455888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.455888 (E_RNA) where: Base-Base interactions energy: -214.979 where: short stacking energy: -103.873 Base-Backbone interact. energy: -1.447 local terms energy: -137.029917 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -19.889 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: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -303.741252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.741252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.741252 (E_RNA) where: Base-Base interactions energy: -183.310 where: short stacking energy: -80.133 Base-Backbone interact. energy: 0.552 local terms energy: -120.982628 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -14.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -243.825060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.825060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.825060 (E_RNA) where: Base-Base interactions energy: -150.969 where: short stacking energy: -68.998 Base-Backbone interact. energy: 1.262 local terms energy: -94.118263 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -5.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -595.245387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.245387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.245387 (E_RNA) where: Base-Base interactions energy: -403.104 where: short stacking energy: -159.897 Base-Backbone interact. energy: -3.527 local terms energy: -188.614320 where: bonds (distance) C4'-P energy: -38.414 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -47.249 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: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -576.739487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.739487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.739487 (E_RNA) where: Base-Base interactions energy: -390.310 where: short stacking energy: -181.406 Base-Backbone interact. energy: -0.023 local terms energy: -186.406552 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -38.253 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -539.813382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.813382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.813382 (E_RNA) where: Base-Base interactions energy: -371.562 where: short stacking energy: -159.571 Base-Backbone interact. energy: -1.168 local terms energy: -167.082795 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -543.420950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.420950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.420950 (E_RNA) where: Base-Base interactions energy: -366.926 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.674 local terms energy: -175.820252 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -45.461 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: 84 Temperature: 1.100000 Total energy: -532.995693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.995693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.995693 (E_RNA) where: Base-Base interactions energy: -371.469 where: short stacking energy: -164.743 Base-Backbone interact. energy: -1.497 local terms energy: -160.029508 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -540.649594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.649594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.649594 (E_RNA) where: Base-Base interactions energy: -380.688 where: short stacking energy: -158.956 Base-Backbone interact. energy: -0.116 local terms energy: -159.844873 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -373.137695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.137695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.137695 (E_RNA) where: Base-Base interactions energy: -219.481 where: short stacking energy: -112.207 Base-Backbone interact. energy: -0.390 local terms energy: -153.266168 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -28.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -369.526371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.526371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.526371 (E_RNA) where: Base-Base interactions energy: -237.152 where: short stacking energy: -106.071 Base-Backbone interact. energy: -0.647 local terms energy: -131.727886 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -20.514 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: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -245.335823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.335823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.335823 (E_RNA) where: Base-Base interactions energy: -135.613 where: short stacking energy: -77.260 Base-Backbone interact. energy: -0.283 local terms energy: -109.440023 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -9.304 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: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -264.429236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.429236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.429236 (E_RNA) where: Base-Base interactions energy: -157.905 where: short stacking energy: -75.306 Base-Backbone interact. energy: 1.901 local terms energy: -108.424643 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: 0.014 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: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -597.234149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.234149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.234149 (E_RNA) where: Base-Base interactions energy: -415.651 where: short stacking energy: -186.150 Base-Backbone interact. energy: -1.825 local terms energy: -179.757779 where: bonds (distance) C4'-P energy: -34.447 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -22.015 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: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -578.502530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.502530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.502530 (E_RNA) where: Base-Base interactions energy: -402.657 where: short stacking energy: -165.312 Base-Backbone interact. energy: 0.646 local terms energy: -176.490814 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -29.372 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: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -579.600597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.600597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.600597 (E_RNA) where: Base-Base interactions energy: -393.409 where: short stacking energy: -178.855 Base-Backbone interact. energy: 0.018 local terms energy: -186.209696 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -51.406 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: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -545.404601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.404601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.404601 (E_RNA) where: Base-Base interactions energy: -366.783 where: short stacking energy: -165.182 Base-Backbone interact. energy: 0.735 local terms energy: -179.356792 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -37.091 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -51.259 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: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -506.284288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.284288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.284288 (E_RNA) where: Base-Base interactions energy: -343.020 where: short stacking energy: -152.982 Base-Backbone interact. energy: -0.308 local terms energy: -162.957004 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -555.236315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.236315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.236315 (E_RNA) where: Base-Base interactions energy: -385.125 where: short stacking energy: -167.682 Base-Backbone interact. energy: -0.812 local terms energy: -169.299016 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -51.035 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: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -353.710250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.710250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.710250 (E_RNA) where: Base-Base interactions energy: -221.211 where: short stacking energy: -93.203 Base-Backbone interact. energy: -0.860 local terms energy: -131.639126 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -19.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -386.931515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.931515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.931515 (E_RNA) where: Base-Base interactions energy: -253.171 where: short stacking energy: -118.491 Base-Backbone interact. energy: 1.972 local terms energy: -135.732690 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -254.639430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.639430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.639430 (E_RNA) where: Base-Base interactions energy: -129.380 where: short stacking energy: -77.116 Base-Backbone interact. energy: -0.414 local terms energy: -124.845572 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -11.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -264.319257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.319257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.319257 (E_RNA) where: Base-Base interactions energy: -145.411 where: short stacking energy: -100.726 Base-Backbone interact. energy: -0.101 local terms energy: -118.806706 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -12.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -603.496665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.496665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.496665 (E_RNA) where: Base-Base interactions energy: -416.752 where: short stacking energy: -187.789 Base-Backbone interact. energy: -2.332 local terms energy: -184.413115 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -52.608 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: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -570.252136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.252136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.252136 (E_RNA) where: Base-Base interactions energy: -394.024 where: short stacking energy: -176.981 Base-Backbone interact. energy: 1.053 local terms energy: -177.280812 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -563.615779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.615779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.615779 (E_RNA) where: Base-Base interactions energy: -388.584 where: short stacking energy: -181.321 Base-Backbone interact. energy: -0.683 local terms energy: -174.348572 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -40.665 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -53.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -545.426283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.426283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.426283 (E_RNA) where: Base-Base interactions energy: -374.968 where: short stacking energy: -179.854 Base-Backbone interact. energy: -0.087 local terms energy: -170.371035 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -24.018 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: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -550.597353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.597353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.597353 (E_RNA) where: Base-Base interactions energy: -383.871 where: short stacking energy: -168.583 Base-Backbone interact. energy: -0.271 local terms energy: -166.455252 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -486.045235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.045235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.045235 (E_RNA) where: Base-Base interactions energy: -340.565 where: short stacking energy: -144.961 Base-Backbone interact. energy: -1.077 local terms energy: -144.403122 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -393.430581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.430581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.430581 (E_RNA) where: Base-Base interactions energy: -264.010 where: short stacking energy: -103.626 Base-Backbone interact. energy: -0.392 local terms energy: -129.028025 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -22.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -342.071029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.071029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.071029 (E_RNA) where: Base-Base interactions energy: -199.612 where: short stacking energy: -93.942 Base-Backbone interact. energy: -0.592 local terms energy: -141.866282 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -28.866 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: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -252.032856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.032856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.032856 (E_RNA) where: Base-Base interactions energy: -136.125 where: short stacking energy: -75.488 Base-Backbone interact. energy: 1.811 local terms energy: -117.719100 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -6.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -186.263488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.263488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.263488 (E_RNA) where: Base-Base interactions energy: -93.116 where: short stacking energy: -43.806 Base-Backbone interact. energy: -1.018 local terms energy: -92.129490 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: 3.265 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: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -606.102226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.102226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.102226 (E_RNA) where: Base-Base interactions energy: -413.074 where: short stacking energy: -186.812 Base-Backbone interact. energy: -0.379 local terms energy: -192.649452 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -36.653 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -31.113 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: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -561.116830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.116830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.116830 (E_RNA) where: Base-Base interactions energy: -387.622 where: short stacking energy: -175.564 Base-Backbone interact. energy: -0.340 local terms energy: -173.154521 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -42.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -572.950194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.950194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.950194 (E_RNA) where: Base-Base interactions energy: -395.321 where: short stacking energy: -166.331 Base-Backbone interact. energy: 1.136 local terms energy: -178.765189 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -563.290880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.290880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.290880 (E_RNA) where: Base-Base interactions energy: -393.612 where: short stacking energy: -174.892 Base-Backbone interact. energy: -0.327 local terms energy: -169.352350 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -20.967 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: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -526.913143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.913143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.913143 (E_RNA) where: Base-Base interactions energy: -373.817 where: short stacking energy: -162.037 Base-Backbone interact. energy: 0.209 local terms energy: -153.305286 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -42.112 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: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -490.919662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.919662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.919662 (E_RNA) where: Base-Base interactions energy: -337.223 where: short stacking energy: -149.864 Base-Backbone interact. energy: -0.729 local terms energy: -152.968038 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -39.818 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: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -375.937343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.937343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.937343 (E_RNA) where: Base-Base interactions energy: -248.413 where: short stacking energy: -114.553 Base-Backbone interact. energy: -1.166 local terms energy: -126.358650 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -27.358 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: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -333.212156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.212156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.212156 (E_RNA) where: Base-Base interactions energy: -218.862 where: short stacking energy: -108.409 Base-Backbone interact. energy: -0.439 local terms energy: -113.911936 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -24.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -254.539054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.539054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.539054 (E_RNA) where: Base-Base interactions energy: -133.130 where: short stacking energy: -60.480 Base-Backbone interact. energy: -0.012 local terms energy: -121.397017 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -18.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -165.894274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.894274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.894274 (E_RNA) where: Base-Base interactions energy: -73.268 where: short stacking energy: -48.039 Base-Backbone interact. energy: 0.180 local terms energy: -92.805826 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: 5.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -589.090341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.090341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.090341 (E_RNA) where: Base-Base interactions energy: -403.439 where: short stacking energy: -171.335 Base-Backbone interact. energy: 0.000 local terms energy: -185.651095 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -563.617953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.617953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.617953 (E_RNA) where: Base-Base interactions energy: -373.446 where: short stacking energy: -179.271 Base-Backbone interact. energy: 0.608 local terms energy: -190.779470 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -47.050 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: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -577.096187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.096187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.096187 (E_RNA) where: Base-Base interactions energy: -389.247 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.650 local terms energy: -187.199597 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -48.185 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: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -547.070916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.070916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.070916 (E_RNA) where: Base-Base interactions energy: -384.777 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.597 local terms energy: -161.697357 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -523.796212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.796212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.796212 (E_RNA) where: Base-Base interactions energy: -370.814 where: short stacking energy: -155.094 Base-Backbone interact. energy: 0.783 local terms energy: -153.764574 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -503.560532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.560532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.560532 (E_RNA) where: Base-Base interactions energy: -334.989 where: short stacking energy: -151.866 Base-Backbone interact. energy: -0.339 local terms energy: -168.233078 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -375.596056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.596056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.596056 (E_RNA) where: Base-Base interactions energy: -238.483 where: short stacking energy: -113.656 Base-Backbone interact. energy: -0.340 local terms energy: -136.772895 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -23.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -341.531357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.531357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.531357 (E_RNA) where: Base-Base interactions energy: -213.033 where: short stacking energy: -96.715 Base-Backbone interact. energy: -2.396 local terms energy: -126.102427 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -18.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -266.459948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.459948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.459948 (E_RNA) where: Base-Base interactions energy: -153.141 where: short stacking energy: -83.662 Base-Backbone interact. energy: 0.277 local terms energy: -113.596147 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -14.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -172.379477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.379477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.379477 (E_RNA) where: Base-Base interactions energy: -78.883 where: short stacking energy: -47.072 Base-Backbone interact. energy: -1.007 local terms energy: -92.489189 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: 7.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -596.750554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.750554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.750554 (E_RNA) where: Base-Base interactions energy: -421.343 where: short stacking energy: -177.782 Base-Backbone interact. energy: -0.121 local terms energy: -175.286568 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -49.085 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: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -578.999800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.999800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.999800 (E_RNA) where: Base-Base interactions energy: -396.723 where: short stacking energy: -173.136 Base-Backbone interact. energy: -0.651 local terms energy: -181.625851 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -27.413 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: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -528.863137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.863137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.863137 (E_RNA) where: Base-Base interactions energy: -356.967 where: short stacking energy: -158.068 Base-Backbone interact. energy: -1.895 local terms energy: -170.001005 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -42.614 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: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -535.798325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.798325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.798325 (E_RNA) where: Base-Base interactions energy: -374.776 where: short stacking energy: -155.743 Base-Backbone interact. energy: 2.364 local terms energy: -163.386669 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -519.577292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.577292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.577292 (E_RNA) where: Base-Base interactions energy: -352.805 where: short stacking energy: -155.998 Base-Backbone interact. energy: -0.201 local terms energy: -166.571316 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -496.715365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.715365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.715365 (E_RNA) where: Base-Base interactions energy: -332.877 where: short stacking energy: -148.955 Base-Backbone interact. energy: -0.054 local terms energy: -163.783738 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -42.923 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: 89 Temperature: 1.200000 Total energy: -360.668970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.668970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.668970 (E_RNA) where: Base-Base interactions energy: -233.549 where: short stacking energy: -113.653 Base-Backbone interact. energy: -1.255 local terms energy: -125.865151 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -20.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -364.852943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.852943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.852943 (E_RNA) where: Base-Base interactions energy: -243.658 where: short stacking energy: -108.141 Base-Backbone interact. energy: -0.893 local terms energy: -120.301821 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -13.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -275.375018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.375018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.375018 (E_RNA) where: Base-Base interactions energy: -153.864 where: short stacking energy: -79.856 Base-Backbone interact. energy: 0.929 local terms energy: -122.440497 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -6.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -158.861776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.861776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.861776 (E_RNA) where: Base-Base interactions energy: -59.754 where: short stacking energy: -46.708 Base-Backbone interact. energy: 1.639 local terms energy: -100.746729 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: 6.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -597.062081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.062081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.062081 (E_RNA) where: Base-Base interactions energy: -409.271 where: short stacking energy: -182.486 Base-Backbone interact. energy: -1.489 local terms energy: -186.301689 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -30.800 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: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -567.719425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.719425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.719425 (E_RNA) where: Base-Base interactions energy: -391.019 where: short stacking energy: -167.845 Base-Backbone interact. energy: -0.129 local terms energy: -176.571467 where: bonds (distance) C4'-P energy: -34.334 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -563.152278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.152278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.152278 (E_RNA) where: Base-Base interactions energy: -385.116 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.712 local terms energy: -177.325149 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -28.316 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: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -524.131013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.131013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.131013 (E_RNA) where: Base-Base interactions energy: -369.184 where: short stacking energy: -161.505 Base-Backbone interact. energy: -0.988 local terms energy: -153.958738 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -530.360685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.360685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.360685 (E_RNA) where: Base-Base interactions energy: -376.236 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.380 local terms energy: -153.745403 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -16.877 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: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -494.442357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.442357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.442357 (E_RNA) where: Base-Base interactions energy: -336.468 where: short stacking energy: -156.997 Base-Backbone interact. energy: -0.138 local terms energy: -157.836197 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -429.296277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.296277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.296277 (E_RNA) where: Base-Base interactions energy: -294.307 where: short stacking energy: -129.475 Base-Backbone interact. energy: 0.367 local terms energy: -135.355788 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -358.639293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.639293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.639293 (E_RNA) where: Base-Base interactions energy: -209.419 where: short stacking energy: -105.131 Base-Backbone interact. energy: -0.192 local terms energy: -149.027936 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -19.659 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: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -241.365895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.365895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.365895 (E_RNA) where: Base-Base interactions energy: -126.446 where: short stacking energy: -63.514 Base-Backbone interact. energy: -0.179 local terms energy: -114.741071 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -2.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -163.509769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.509769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.509769 (E_RNA) where: Base-Base interactions energy: -79.700 where: short stacking energy: -52.816 Base-Backbone interact. energy: 0.502 local terms energy: -84.312306 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: 7.383 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: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -611.776642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.776642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.776642 (E_RNA) where: Base-Base interactions energy: -436.438 where: short stacking energy: -195.428 Base-Backbone interact. energy: -0.642 local terms energy: -174.697025 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -579.590483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.590483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.590483 (E_RNA) where: Base-Base interactions energy: -388.480 where: short stacking energy: -170.546 Base-Backbone interact. energy: -1.873 local terms energy: -189.237778 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -46.915 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: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -560.504558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.504558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.504558 (E_RNA) where: Base-Base interactions energy: -385.582 where: short stacking energy: -167.131 Base-Backbone interact. energy: -0.971 local terms energy: -173.950883 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -51.401 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: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -528.957271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.957271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.957271 (E_RNA) where: Base-Base interactions energy: -373.641 where: short stacking energy: -158.517 Base-Backbone interact. energy: -1.212 local terms energy: -154.104697 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -14.237 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: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -514.331910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.331910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.331910 (E_RNA) where: Base-Base interactions energy: -356.659 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.830 local terms energy: -156.843421 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -39.769 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: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -505.911007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.911007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.911007 (E_RNA) where: Base-Base interactions energy: -342.536 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.658 local terms energy: -162.717555 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -410.907021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.907021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.907021 (E_RNA) where: Base-Base interactions energy: -275.825 where: short stacking energy: -110.076 Base-Backbone interact. energy: -0.584 local terms energy: -134.497536 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -22.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -270.312913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.312913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.312913 (E_RNA) where: Base-Base interactions energy: -165.370 where: short stacking energy: -83.332 Base-Backbone interact. energy: -1.263 local terms energy: -103.679354 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -6.649 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: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -339.595115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.595115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.595115 (E_RNA) where: Base-Base interactions energy: -223.858 where: short stacking energy: -109.542 Base-Backbone interact. energy: -0.474 local terms energy: -115.262899 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -23.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -182.267473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.267473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.267473 (E_RNA) where: Base-Base interactions energy: -91.123 where: short stacking energy: -54.634 Base-Backbone interact. energy: 2.627 local terms energy: -93.770650 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -592.480917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.480917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.480917 (E_RNA) where: Base-Base interactions energy: -404.560 where: short stacking energy: -180.237 Base-Backbone interact. energy: -0.408 local terms energy: -187.512636 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -595.574752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.574752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.574752 (E_RNA) where: Base-Base interactions energy: -417.805 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.170 local terms energy: -177.600448 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -45.469 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: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -551.562990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.562990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.562990 (E_RNA) where: Base-Base interactions energy: -388.983 where: short stacking energy: -167.277 Base-Backbone interact. energy: -1.385 local terms energy: -161.195214 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -542.738250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.738250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.738250 (E_RNA) where: Base-Base interactions energy: -369.024 where: short stacking energy: -159.098 Base-Backbone interact. energy: -0.213 local terms energy: -173.501474 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -22.601 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: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -522.692128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.692128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.692128 (E_RNA) where: Base-Base interactions energy: -361.332 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.948 local terms energy: -160.412195 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -506.980980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.980980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.980980 (E_RNA) where: Base-Base interactions energy: -347.836 where: short stacking energy: -147.672 Base-Backbone interact. energy: -0.305 local terms energy: -158.839425 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -43.428 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: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -405.797944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.797944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.797944 (E_RNA) where: Base-Base interactions energy: -267.079 where: short stacking energy: -108.065 Base-Backbone interact. energy: 0.244 local terms energy: -138.963109 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -20.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -265.084285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.084285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.084285 (E_RNA) where: Base-Base interactions energy: -148.446 where: short stacking energy: -85.097 Base-Backbone interact. energy: 3.090 local terms energy: -119.729198 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -11.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -333.420234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.420234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.420234 (E_RNA) where: Base-Base interactions energy: -197.767 where: short stacking energy: -91.742 Base-Backbone interact. energy: -0.295 local terms energy: -135.357511 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -20.861 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: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -154.684285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.684285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.684285 (E_RNA) where: Base-Base interactions energy: -66.350 where: short stacking energy: -59.287 Base-Backbone interact. energy: -0.417 local terms energy: -87.916962 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: 1.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -591.199708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.199708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.199708 (E_RNA) where: Base-Base interactions energy: -413.413 where: short stacking energy: -180.153 Base-Backbone interact. energy: -0.628 local terms energy: -177.159067 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -45.974 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: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -573.811974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.811974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.811974 (E_RNA) where: Base-Base interactions energy: -399.083 where: short stacking energy: -165.634 Base-Backbone interact. energy: -1.010 local terms energy: -173.718568 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -556.619799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.619799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.619799 (E_RNA) where: Base-Base interactions energy: -390.305 where: short stacking energy: -173.135 Base-Backbone interact. energy: 0.406 local terms energy: -166.721292 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -43.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -545.187622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.187622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.187622 (E_RNA) where: Base-Base interactions energy: -379.640 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.448 local terms energy: -165.099039 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -496.617139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.617139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.617139 (E_RNA) where: Base-Base interactions energy: -334.053 where: short stacking energy: -151.877 Base-Backbone interact. energy: -0.006 local terms energy: -162.557839 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -42.674 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: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -464.372755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.372755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.372755 (E_RNA) where: Base-Base interactions energy: -315.430 where: short stacking energy: -135.192 Base-Backbone interact. energy: -0.077 local terms energy: -148.866183 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -419.357182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.357182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.357182 (E_RNA) where: Base-Base interactions energy: -280.849 where: short stacking energy: -120.243 Base-Backbone interact. energy: 0.315 local terms energy: -138.822787 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -24.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -362.134785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.134785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.134785 (E_RNA) where: Base-Base interactions energy: -221.685 where: short stacking energy: -117.823 Base-Backbone interact. energy: -0.292 local terms energy: -140.157702 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -28.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -245.984846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.984846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.984846 (E_RNA) where: Base-Base interactions energy: -144.226 where: short stacking energy: -98.622 Base-Backbone interact. energy: -0.196 local terms energy: -101.563378 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -13.992 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: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -162.225676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.225676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.225676 (E_RNA) where: Base-Base interactions energy: -58.139 where: short stacking energy: -54.955 Base-Backbone interact. energy: 0.318 local terms energy: -104.404567 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: 5.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -597.578347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.578347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.578347 (E_RNA) where: Base-Base interactions energy: -412.810 where: short stacking energy: -175.797 Base-Backbone interact. energy: -1.375 local terms energy: -183.392432 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -578.022569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.022569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.022569 (E_RNA) where: Base-Base interactions energy: -405.448 where: short stacking energy: -173.045 Base-Backbone interact. energy: -0.024 local terms energy: -172.550812 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -547.703100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.703100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.703100 (E_RNA) where: Base-Base interactions energy: -382.923 where: short stacking energy: -157.937 Base-Backbone interact. energy: 1.618 local terms energy: -166.397731 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -550.271313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.271313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.271313 (E_RNA) where: Base-Base interactions energy: -364.453 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.640 local terms energy: -185.178607 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -515.101953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.101953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.101953 (E_RNA) where: Base-Base interactions energy: -357.113 where: short stacking energy: -152.032 Base-Backbone interact. energy: -1.224 local terms energy: -156.764861 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -40.036 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: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -491.942523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.942523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.942523 (E_RNA) where: Base-Base interactions energy: -320.673 where: short stacking energy: -152.773 Base-Backbone interact. energy: -0.092 local terms energy: -171.177227 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -377.083417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.083417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.083417 (E_RNA) where: Base-Base interactions energy: -238.239 where: short stacking energy: -125.230 Base-Backbone interact. energy: 0.161 local terms energy: -139.005849 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -414.961614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.961614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.961614 (E_RNA) where: Base-Base interactions energy: -288.805 where: short stacking energy: -113.707 Base-Backbone interact. energy: -1.572 local terms energy: -124.584216 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -20.366 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: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -219.850884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.850884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.850884 (E_RNA) where: Base-Base interactions energy: -115.723 where: short stacking energy: -59.184 Base-Backbone interact. energy: -0.874 local terms energy: -103.254240 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -2.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -188.391322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.391322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.391322 (E_RNA) where: Base-Base interactions energy: -91.588 where: short stacking energy: -55.432 Base-Backbone interact. energy: 5.678 local terms energy: -102.481429 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -9.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -609.290111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.290111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.290111 (E_RNA) where: Base-Base interactions energy: -431.970 where: short stacking energy: -176.683 Base-Backbone interact. energy: -1.873 local terms energy: -175.447427 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -23.936 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: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -558.305083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.305083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.305083 (E_RNA) where: Base-Base interactions energy: -390.922 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.496 local terms energy: -166.887211 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -36.805 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: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -559.459093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.459093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.459093 (E_RNA) where: Base-Base interactions energy: -393.290 where: short stacking energy: -168.407 Base-Backbone interact. energy: -0.589 local terms energy: -165.579696 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -549.172117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.172117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.172117 (E_RNA) where: Base-Base interactions energy: -358.910 where: short stacking energy: -163.759 Base-Backbone interact. energy: -1.058 local terms energy: -189.203524 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -488.246754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.246754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.246754 (E_RNA) where: Base-Base interactions energy: -330.018 where: short stacking energy: -151.678 Base-Backbone interact. energy: -0.792 local terms energy: -157.436694 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -466.950961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.950961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.950961 (E_RNA) where: Base-Base interactions energy: -330.715 where: short stacking energy: -154.805 Base-Backbone interact. energy: -0.499 local terms energy: -135.737033 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -381.659914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.659914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.659914 (E_RNA) where: Base-Base interactions energy: -245.516 where: short stacking energy: -122.551 Base-Backbone interact. energy: 0.986 local terms energy: -137.129346 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -404.808099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.808099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.808099 (E_RNA) where: Base-Base interactions energy: -271.618 where: short stacking energy: -122.901 Base-Backbone interact. energy: -0.363 local terms energy: -132.827052 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -28.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -232.887102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.887102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.887102 (E_RNA) where: Base-Base interactions energy: -120.544 where: short stacking energy: -64.809 Base-Backbone interact. energy: -0.224 local terms energy: -112.119296 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -10.713 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: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -191.720331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.720331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.720331 (E_RNA) where: Base-Base interactions energy: -92.932 where: short stacking energy: -54.556 Base-Backbone interact. energy: -0.502 local terms energy: -98.286066 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -621.851184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.851184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.851184 (E_RNA) where: Base-Base interactions energy: -426.891 where: short stacking energy: -184.435 Base-Backbone interact. energy: -2.409 local terms energy: -192.552027 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -51.085 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: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -556.633873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.633873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.633873 (E_RNA) where: Base-Base interactions energy: -381.324 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.201 local terms energy: -175.108639 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -558.030026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.030026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.030026 (E_RNA) where: Base-Base interactions energy: -376.262 where: short stacking energy: -172.655 Base-Backbone interact. energy: -0.065 local terms energy: -181.703503 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -37.518 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -563.047773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.047773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.047773 (E_RNA) where: Base-Base interactions energy: -395.306 where: short stacking energy: -173.342 Base-Backbone interact. energy: -0.141 local terms energy: -167.600683 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -47.986 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: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -485.460902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.460902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.460902 (E_RNA) where: Base-Base interactions energy: -323.880 where: short stacking energy: -157.860 Base-Backbone interact. energy: 0.051 local terms energy: -161.631959 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -461.484865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.484865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.484865 (E_RNA) where: Base-Base interactions energy: -320.244 where: short stacking energy: -143.114 Base-Backbone interact. energy: -1.764 local terms energy: -139.476902 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -31.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -405.955001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.955001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.955001 (E_RNA) where: Base-Base interactions energy: -262.072 where: short stacking energy: -100.865 Base-Backbone interact. energy: 0.568 local terms energy: -144.451155 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -23.379 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: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -376.034277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.034277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.034277 (E_RNA) where: Base-Base interactions energy: -241.875 where: short stacking energy: -112.967 Base-Backbone interact. energy: 4.880 local terms energy: -139.038540 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -22.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -243.788599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.788599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.788599 (E_RNA) where: Base-Base interactions energy: -123.539 where: short stacking energy: -75.302 Base-Backbone interact. energy: -0.701 local terms energy: -119.548970 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -2.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -181.543517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.543517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.543517 (E_RNA) where: Base-Base interactions energy: -86.923 where: short stacking energy: -56.957 Base-Backbone interact. energy: -0.650 local terms energy: -93.970504 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: 2.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -618.252850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.252850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.252850 (E_RNA) where: Base-Base interactions energy: -430.772 where: short stacking energy: -179.327 Base-Backbone interact. energy: 0.884 local terms energy: -188.364831 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -556.921249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.921249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.921249 (E_RNA) where: Base-Base interactions energy: -383.949 where: short stacking energy: -173.121 Base-Backbone interact. energy: -0.134 local terms energy: -172.838249 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -542.542216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.542216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.542216 (E_RNA) where: Base-Base interactions energy: -376.580 where: short stacking energy: -160.644 Base-Backbone interact. energy: -0.405 local terms energy: -165.556814 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -537.125521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.125521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.125521 (E_RNA) where: Base-Base interactions energy: -373.853 where: short stacking energy: -148.292 Base-Backbone interact. energy: -1.138 local terms energy: -162.134938 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -42.142 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: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -479.761193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.761193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.761193 (E_RNA) where: Base-Base interactions energy: -313.396 where: short stacking energy: -147.794 Base-Backbone interact. energy: -0.808 local terms energy: -165.557840 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -38.276 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: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -455.448667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.448667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.448667 (E_RNA) where: Base-Base interactions energy: -303.333 where: short stacking energy: -133.706 Base-Backbone interact. energy: -0.370 local terms energy: -151.745548 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -420.939089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.939089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.939089 (E_RNA) where: Base-Base interactions energy: -281.330 where: short stacking energy: -124.637 Base-Backbone interact. energy: 1.465 local terms energy: -141.074389 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -332.192546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.192546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.192546 (E_RNA) where: Base-Base interactions energy: -196.225 where: short stacking energy: -85.015 Base-Backbone interact. energy: 0.046 local terms energy: -136.014045 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -19.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -240.646835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.646835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.646835 (E_RNA) where: Base-Base interactions energy: -136.440 where: short stacking energy: -79.783 Base-Backbone interact. energy: -1.430 local terms energy: -102.776436 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -3.268 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: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -175.012060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.012060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.012060 (E_RNA) where: Base-Base interactions energy: -65.572 where: short stacking energy: -53.146 Base-Backbone interact. energy: -0.474 local terms energy: -108.965916 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -0.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -616.493636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.493636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.493636 (E_RNA) where: Base-Base interactions energy: -426.753 where: short stacking energy: -179.308 Base-Backbone interact. energy: -0.170 local terms energy: -189.570821 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -573.411534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.411534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.411534 (E_RNA) where: Base-Base interactions energy: -388.382 where: short stacking energy: -175.360 Base-Backbone interact. energy: -1.262 local terms energy: -183.767368 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -555.173331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.173331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.173331 (E_RNA) where: Base-Base interactions energy: -377.701 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.228 local terms energy: -177.244544 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -531.938605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.938605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.938605 (E_RNA) where: Base-Base interactions energy: -364.807 where: short stacking energy: -170.543 Base-Backbone interact. energy: -0.709 local terms energy: -166.422097 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -488.101245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.101245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.101245 (E_RNA) where: Base-Base interactions energy: -331.720 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.961 local terms energy: -155.419452 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -45.972 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: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -421.047090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.047090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.047090 (E_RNA) where: Base-Base interactions energy: -284.735 where: short stacking energy: -130.150 Base-Backbone interact. energy: -0.319 local terms energy: -135.993132 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -431.156154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.156154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.156154 (E_RNA) where: Base-Base interactions energy: -281.996 where: short stacking energy: -111.260 Base-Backbone interact. energy: 1.948 local terms energy: -151.107827 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -23.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -368.023807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.023807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.023807 (E_RNA) where: Base-Base interactions energy: -250.895 where: short stacking energy: -102.003 Base-Backbone interact. energy: -1.735 local terms energy: -115.394178 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -234.812751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.812751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.812751 (E_RNA) where: Base-Base interactions energy: -130.008 where: short stacking energy: -65.021 Base-Backbone interact. energy: -1.057 local terms energy: -103.747264 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -35.691 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -5.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -164.656066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.656066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.656066 (E_RNA) where: Base-Base interactions energy: -69.263 where: short stacking energy: -60.860 Base-Backbone interact. energy: 3.830 local terms energy: -99.222860 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: 4.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -614.246191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.246191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.246191 (E_RNA) where: Base-Base interactions energy: -425.715 where: short stacking energy: -180.633 Base-Backbone interact. energy: -0.542 local terms energy: -187.988823 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -30.750 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: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -573.926981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.926981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.926981 (E_RNA) where: Base-Base interactions energy: -401.410 where: short stacking energy: -163.300 Base-Backbone interact. energy: -0.064 local terms energy: -172.453000 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -26.195 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: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -543.256492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.256492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.256492 (E_RNA) where: Base-Base interactions energy: -379.884 where: short stacking energy: -159.501 Base-Backbone interact. energy: -0.049 local terms energy: -163.324020 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -558.926622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.926622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.926622 (E_RNA) where: Base-Base interactions energy: -386.619 where: short stacking energy: -182.745 Base-Backbone interact. energy: -0.138 local terms energy: -172.170219 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -475.616395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.616395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.616395 (E_RNA) where: Base-Base interactions energy: -316.324 where: short stacking energy: -152.857 Base-Backbone interact. energy: 3.578 local terms energy: -162.869941 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -436.477108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.477108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.477108 (E_RNA) where: Base-Base interactions energy: -282.194 where: short stacking energy: -137.536 Base-Backbone interact. energy: -0.779 local terms energy: -153.503510 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -416.268875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.268875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.268875 (E_RNA) where: Base-Base interactions energy: -282.692 where: short stacking energy: -126.303 Base-Backbone interact. energy: -1.017 local terms energy: -132.559885 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -16.408 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: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -341.601396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.601396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.601396 (E_RNA) where: Base-Base interactions energy: -209.221 where: short stacking energy: -103.757 Base-Backbone interact. energy: -0.900 local terms energy: -131.481016 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -17.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -234.188954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.188954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.188954 (E_RNA) where: Base-Base interactions energy: -122.589 where: short stacking energy: -68.473 Base-Backbone interact. energy: -1.314 local terms energy: -110.285503 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -11.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -169.210750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.210750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.210750 (E_RNA) where: Base-Base interactions energy: -50.982 where: short stacking energy: -45.100 Base-Backbone interact. energy: -0.447 local terms energy: -117.781759 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -5.895 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: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -586.509856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.509856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.509856 (E_RNA) where: Base-Base interactions energy: -406.764 where: short stacking energy: -165.738 Base-Backbone interact. energy: 1.729 local terms energy: -181.475052 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -25.732 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: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -591.442955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.442955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.442955 (E_RNA) where: Base-Base interactions energy: -415.647 where: short stacking energy: -176.130 Base-Backbone interact. energy: -1.649 local terms energy: -174.146781 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -24.646 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: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -564.412337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.412337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.412337 (E_RNA) where: Base-Base interactions energy: -378.182 where: short stacking energy: -183.022 Base-Backbone interact. energy: -0.112 local terms energy: -186.118910 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -554.493164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.493164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.493164 (E_RNA) where: Base-Base interactions energy: -385.598 where: short stacking energy: -173.255 Base-Backbone interact. energy: 0.433 local terms energy: -169.327959 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -469.947532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.947532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.947532 (E_RNA) where: Base-Base interactions energy: -309.569 where: short stacking energy: -138.474 Base-Backbone interact. energy: -0.863 local terms energy: -159.515870 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -30.307 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: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -421.830171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.830171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.830171 (E_RNA) where: Base-Base interactions energy: -269.480 where: short stacking energy: -128.486 Base-Backbone interact. energy: -0.405 local terms energy: -151.944938 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -24.949 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: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -439.629621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.629621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.629621 (E_RNA) where: Base-Base interactions energy: -305.851 where: short stacking energy: -125.530 Base-Backbone interact. energy: -0.738 local terms energy: -133.041130 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -25.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -351.563346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.563346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.563346 (E_RNA) where: Base-Base interactions energy: -216.827 where: short stacking energy: -102.976 Base-Backbone interact. energy: -1.750 local terms energy: -132.986307 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -20.008 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: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -232.854361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.854361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.854361 (E_RNA) where: Base-Base interactions energy: -127.083 where: short stacking energy: -63.708 Base-Backbone interact. energy: 1.261 local terms energy: -107.032177 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -2.749 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: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -176.981449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.981449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.981449 (E_RNA) where: Base-Base interactions energy: -77.575 where: short stacking energy: -63.550 Base-Backbone interact. energy: -0.483 local terms energy: -98.923704 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -10.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -585.387302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.387302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.387302 (E_RNA) where: Base-Base interactions energy: -399.500 where: short stacking energy: -172.456 Base-Backbone interact. energy: 0.136 local terms energy: -186.022802 where: bonds (distance) C4'-P energy: -37.762 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -599.314431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.314431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.314431 (E_RNA) where: Base-Base interactions energy: -415.601 where: short stacking energy: -176.517 Base-Backbone interact. energy: -1.511 local terms energy: -182.202377 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -567.740816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.740816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.740816 (E_RNA) where: Base-Base interactions energy: -394.008 where: short stacking energy: -169.866 Base-Backbone interact. energy: -0.160 local terms energy: -173.572533 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -550.330186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.330186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.330186 (E_RNA) where: Base-Base interactions energy: -392.444 where: short stacking energy: -165.966 Base-Backbone interact. energy: 0.271 local terms energy: -158.157978 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -488.999792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.999792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.999792 (E_RNA) where: Base-Base interactions energy: -336.682 where: short stacking energy: -129.788 Base-Backbone interact. energy: -1.203 local terms energy: -151.114994 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -29.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -469.758114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.758114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.758114 (E_RNA) where: Base-Base interactions energy: -325.437 where: short stacking energy: -141.615 Base-Backbone interact. energy: -0.951 local terms energy: -143.369637 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -29.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -425.310426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.310426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.310426 (E_RNA) where: Base-Base interactions energy: -288.459 where: short stacking energy: -123.859 Base-Backbone interact. energy: 1.378 local terms energy: -138.229859 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -30.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -348.128688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.128688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.128688 (E_RNA) where: Base-Base interactions energy: -213.344 where: short stacking energy: -109.825 Base-Backbone interact. energy: 1.143 local terms energy: -135.928049 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -22.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -232.464540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.464540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.464540 (E_RNA) where: Base-Base interactions energy: -120.413 where: short stacking energy: -74.700 Base-Backbone interact. energy: 4.345 local terms energy: -116.396579 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -3.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -152.542556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.542556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.542556 (E_RNA) where: Base-Base interactions energy: -52.379 where: short stacking energy: -50.539 Base-Backbone interact. energy: 3.069 local terms energy: -103.233020 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: 1.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -607.343132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.343132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.343132 (E_RNA) where: Base-Base interactions energy: -422.458 where: short stacking energy: -171.975 Base-Backbone interact. energy: 0.712 local terms energy: -185.597479 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -29.878 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: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -573.790042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.790042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.790042 (E_RNA) where: Base-Base interactions energy: -409.058 where: short stacking energy: -175.991 Base-Backbone interact. energy: -0.141 local terms energy: -164.590946 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -18.340 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: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -571.384014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.384014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.384014 (E_RNA) where: Base-Base interactions energy: -392.870 where: short stacking energy: -181.643 Base-Backbone interact. energy: 0.173 local terms energy: -178.687162 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -23.785 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: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -556.763991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.763991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.763991 (E_RNA) where: Base-Base interactions energy: -384.678 where: short stacking energy: -178.671 Base-Backbone interact. energy: -0.056 local terms energy: -172.030367 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -469.068377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.068377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.068377 (E_RNA) where: Base-Base interactions energy: -319.546 where: short stacking energy: -141.168 Base-Backbone interact. energy: -0.611 local terms energy: -148.911903 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -31.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -504.387152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.387152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.387152 (E_RNA) where: Base-Base interactions energy: -330.276 where: short stacking energy: -160.322 Base-Backbone interact. energy: -0.197 local terms energy: -173.913509 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -357.775979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.775979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.775979 (E_RNA) where: Base-Base interactions energy: -215.386 where: short stacking energy: -104.593 Base-Backbone interact. energy: -0.116 local terms energy: -142.273946 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -23.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -399.084389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.084389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.084389 (E_RNA) where: Base-Base interactions energy: -278.890 where: short stacking energy: -117.417 Base-Backbone interact. energy: -0.084 local terms energy: -120.111153 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -22.324 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: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -246.487200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.487200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.487200 (E_RNA) where: Base-Base interactions energy: -128.598 where: short stacking energy: -77.404 Base-Backbone interact. energy: -0.989 local terms energy: -116.900174 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -13.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -185.316408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.316408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.316408 (E_RNA) where: Base-Base interactions energy: -66.497 where: short stacking energy: -67.097 Base-Backbone interact. energy: -0.399 local terms energy: -118.420637 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -15.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -609.992712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.992712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.992712 (E_RNA) where: Base-Base interactions energy: -421.668 where: short stacking energy: -169.002 Base-Backbone interact. energy: -1.855 local terms energy: -186.469211 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -581.057522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.057522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.057522 (E_RNA) where: Base-Base interactions energy: -394.474 where: short stacking energy: -178.951 Base-Backbone interact. energy: -0.691 local terms energy: -185.893199 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -50.403 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: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -577.555862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.555862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.555862 (E_RNA) where: Base-Base interactions energy: -399.885 where: short stacking energy: -178.018 Base-Backbone interact. energy: -0.738 local terms energy: -176.933013 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -488.076536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.076536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.076536 (E_RNA) where: Base-Base interactions energy: -323.261 where: short stacking energy: -147.520 Base-Backbone interact. energy: -0.180 local terms energy: -164.635682 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -539.192795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.192795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.192795 (E_RNA) where: Base-Base interactions energy: -363.720 where: short stacking energy: -172.202 Base-Backbone interact. energy: -0.292 local terms energy: -175.181325 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -49.468 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: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -491.493597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.493597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.493597 (E_RNA) where: Base-Base interactions energy: -326.535 where: short stacking energy: -144.706 Base-Backbone interact. energy: -0.554 local terms energy: -164.404234 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -388.179629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.179629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.179629 (E_RNA) where: Base-Base interactions energy: -251.927 where: short stacking energy: -127.366 Base-Backbone interact. energy: -0.268 local terms energy: -135.984979 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -420.344253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.344253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.344253 (E_RNA) where: Base-Base interactions energy: -284.946 where: short stacking energy: -131.383 Base-Backbone interact. energy: 0.216 local terms energy: -135.614880 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -240.443065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.443065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.443065 (E_RNA) where: Base-Base interactions energy: -124.449 where: short stacking energy: -67.155 Base-Backbone interact. energy: -0.828 local terms energy: -115.165391 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -5.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -180.129063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.129063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.129063 (E_RNA) where: Base-Base interactions energy: -72.430 where: short stacking energy: -48.288 Base-Backbone interact. energy: -0.758 local terms energy: -106.941211 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -4.410 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: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -615.602298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.602298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.602298 (E_RNA) where: Base-Base interactions energy: -437.986 where: short stacking energy: -174.521 Base-Backbone interact. energy: -1.411 local terms energy: -176.204949 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -25.497 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: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -575.556701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.556701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.556701 (E_RNA) where: Base-Base interactions energy: -406.729 where: short stacking energy: -177.424 Base-Backbone interact. energy: -0.155 local terms energy: -168.672805 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -52.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -574.440407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.440407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.440407 (E_RNA) where: Base-Base interactions energy: -398.891 where: short stacking energy: -161.176 Base-Backbone interact. energy: -2.897 local terms energy: -172.651660 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -46.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -503.759429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.759429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.759429 (E_RNA) where: Base-Base interactions energy: -332.546 where: short stacking energy: -169.057 Base-Backbone interact. energy: -0.840 local terms energy: -170.373631 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -42.094 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: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -517.048531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.048531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.048531 (E_RNA) where: Base-Base interactions energy: -345.828 where: short stacking energy: -152.817 Base-Backbone interact. energy: 0.198 local terms energy: -171.418772 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -43.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -461.551268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.551268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.551268 (E_RNA) where: Base-Base interactions energy: -311.011 where: short stacking energy: -136.698 Base-Backbone interact. energy: -0.908 local terms energy: -149.631604 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -427.665190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.665190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.665190 (E_RNA) where: Base-Base interactions energy: -289.299 where: short stacking energy: -139.941 Base-Backbone interact. energy: 0.972 local terms energy: -139.338197 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -359.760264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.760264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.760264 (E_RNA) where: Base-Base interactions energy: -231.606 where: short stacking energy: -98.678 Base-Backbone interact. energy: 1.062 local terms energy: -129.216142 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -15.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -241.628353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.628353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.628353 (E_RNA) where: Base-Base interactions energy: -125.966 where: short stacking energy: -73.783 Base-Backbone interact. energy: -0.276 local terms energy: -115.386405 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -10.712 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: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -162.524229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.524229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.524229 (E_RNA) where: Base-Base interactions energy: -63.602 where: short stacking energy: -46.239 Base-Backbone interact. energy: 1.305 local terms energy: -100.227266 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: 1.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -623.946576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.946576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.946576 (E_RNA) where: Base-Base interactions energy: -441.524 where: short stacking energy: -185.460 Base-Backbone interact. energy: -2.454 local terms energy: -179.967987 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -30.704 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: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -588.275547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.275547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.275547 (E_RNA) where: Base-Base interactions energy: -414.589 where: short stacking energy: -173.302 Base-Backbone interact. energy: -0.694 local terms energy: -172.992498 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -25.792 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: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -554.976841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.976841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.976841 (E_RNA) where: Base-Base interactions energy: -379.940 where: short stacking energy: -156.980 Base-Backbone interact. energy: -0.980 local terms energy: -174.057106 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -567.445731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.445731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.445731 (E_RNA) where: Base-Base interactions energy: -383.249 where: short stacking energy: -176.431 Base-Backbone interact. energy: -0.003 local terms energy: -184.194526 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -26.370 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: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -494.631972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.631972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.631972 (E_RNA) where: Base-Base interactions energy: -331.107 where: short stacking energy: -142.255 Base-Backbone interact. energy: 0.805 local terms energy: -164.330470 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -34.124 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: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -521.721432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.721432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.721432 (E_RNA) where: Base-Base interactions energy: -367.920 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.933 local terms energy: -152.868658 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -404.775449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.775449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.775449 (E_RNA) where: Base-Base interactions energy: -259.687 where: short stacking energy: -116.808 Base-Backbone interact. energy: 1.317 local terms energy: -146.405783 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -28.358 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: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -380.724920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.724920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.724920 (E_RNA) where: Base-Base interactions energy: -247.653 where: short stacking energy: -105.036 Base-Backbone interact. energy: 0.789 local terms energy: -133.861412 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -238.119159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.119159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.119159 (E_RNA) where: Base-Base interactions energy: -117.902 where: short stacking energy: -63.337 Base-Backbone interact. energy: -0.667 local terms energy: -119.550580 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -38.254 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -4.869 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: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -166.315866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.315866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.315866 (E_RNA) where: Base-Base interactions energy: -66.403 where: short stacking energy: -47.503 Base-Backbone interact. energy: -0.461 local terms energy: -99.452654 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: 8.323 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: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -607.505650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.505650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.505650 (E_RNA) where: Base-Base interactions energy: -413.207 where: short stacking energy: -178.697 Base-Backbone interact. energy: -3.544 local terms energy: -190.754329 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -26.838 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: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -573.805008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.805008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.805008 (E_RNA) where: Base-Base interactions energy: -387.008 where: short stacking energy: -168.486 Base-Backbone interact. energy: -1.811 local terms energy: -184.985222 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -51.601 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: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -567.549757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.549757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.549757 (E_RNA) where: Base-Base interactions energy: -401.455 where: short stacking energy: -177.159 Base-Backbone interact. energy: -0.612 local terms energy: -165.482116 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -20.881 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: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -552.728819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.728819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.728819 (E_RNA) where: Base-Base interactions energy: -385.270 where: short stacking energy: -167.904 Base-Backbone interact. energy: -0.202 local terms energy: -167.256576 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -520.583585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.583585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.583585 (E_RNA) where: Base-Base interactions energy: -355.183 where: short stacking energy: -168.713 Base-Backbone interact. energy: -0.188 local terms energy: -165.212848 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -21.589 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: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -474.561795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.561795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.561795 (E_RNA) where: Base-Base interactions energy: -326.939 where: short stacking energy: -141.172 Base-Backbone interact. energy: -1.614 local terms energy: -146.008964 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -32.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -366.119597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.119597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.119597 (E_RNA) where: Base-Base interactions energy: -233.191 where: short stacking energy: -106.002 Base-Backbone interact. energy: -0.510 local terms energy: -132.418835 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -22.326 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: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -395.685083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.685083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.685083 (E_RNA) where: Base-Base interactions energy: -260.401 where: short stacking energy: -108.423 Base-Backbone interact. energy: 0.212 local terms energy: -135.495933 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -24.324 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: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -219.973516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.973516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.973516 (E_RNA) where: Base-Base interactions energy: -129.724 where: short stacking energy: -77.526 Base-Backbone interact. energy: 1.318 local terms energy: -91.567408 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -7.406 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: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -199.093663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.093663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.093663 (E_RNA) where: Base-Base interactions energy: -79.677 where: short stacking energy: -78.664 Base-Backbone interact. energy: 0.161 local terms energy: -119.576993 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -11.946 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: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -608.123504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.123504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.123504 (E_RNA) where: Base-Base interactions energy: -420.532 where: short stacking energy: -185.216 Base-Backbone interact. energy: 0.318 local terms energy: -187.909593 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -597.241628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.241628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.241628 (E_RNA) where: Base-Base interactions energy: -406.602 where: short stacking energy: -185.057 Base-Backbone interact. energy: -1.030 local terms energy: -189.609656 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -24.415 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: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -553.413387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.413387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.413387 (E_RNA) where: Base-Base interactions energy: -381.024 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.902 local terms energy: -171.487443 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -559.944530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.944530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.944530 (E_RNA) where: Base-Base interactions energy: -383.150 where: short stacking energy: -173.067 Base-Backbone interact. energy: -0.382 local terms energy: -176.412288 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -505.857844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.857844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.857844 (E_RNA) where: Base-Base interactions energy: -343.361 where: short stacking energy: -156.374 Base-Backbone interact. energy: -0.798 local terms energy: -161.699159 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -15.160 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: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -499.134105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.134105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.134105 (E_RNA) where: Base-Base interactions energy: -331.020 where: short stacking energy: -127.080 Base-Backbone interact. energy: -0.305 local terms energy: -167.809234 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -27.996 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: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -360.088068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.088068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.088068 (E_RNA) where: Base-Base interactions energy: -222.089 where: short stacking energy: -112.498 Base-Backbone interact. energy: -0.330 local terms energy: -137.668585 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -384.280601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.280601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.280601 (E_RNA) where: Base-Base interactions energy: -256.039 where: short stacking energy: -107.081 Base-Backbone interact. energy: -2.613 local terms energy: -125.628502 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -17.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -243.849414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.849414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.849414 (E_RNA) where: Base-Base interactions energy: -147.968 where: short stacking energy: -79.417 Base-Backbone interact. energy: 2.848 local terms energy: -98.729458 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -9.086 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: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -172.883029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.883029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.883029 (E_RNA) where: Base-Base interactions energy: -87.374 where: short stacking energy: -61.970 Base-Backbone interact. energy: 0.033 local terms energy: -85.541909 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: 3.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -607.759731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.759731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.759731 (E_RNA) where: Base-Base interactions energy: -412.527 where: short stacking energy: -186.472 Base-Backbone interact. energy: -0.520 local terms energy: -194.712742 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -36.913 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -54.730 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: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -605.084084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.084084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.084084 (E_RNA) where: Base-Base interactions energy: -418.432 where: short stacking energy: -173.288 Base-Backbone interact. energy: -1.815 local terms energy: -184.836920 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -558.947585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.947585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.947585 (E_RNA) where: Base-Base interactions energy: -397.959 where: short stacking energy: -162.688 Base-Backbone interact. energy: 0.633 local terms energy: -161.621536 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -23.029 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: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -538.449653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.449653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.449653 (E_RNA) where: Base-Base interactions energy: -378.777 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.056 local terms energy: -159.616637 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -43.768 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: 108 Temperature: 1.100000 Total energy: -509.538810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.538810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.538810 (E_RNA) where: Base-Base interactions energy: -352.271 where: short stacking energy: -145.664 Base-Backbone interact. energy: -0.348 local terms energy: -156.919073 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -494.034716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.034716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.034716 (E_RNA) where: Base-Base interactions energy: -332.078 where: short stacking energy: -147.228 Base-Backbone interact. energy: -0.397 local terms energy: -161.559702 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -403.060387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.060387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.060387 (E_RNA) where: Base-Base interactions energy: -268.012 where: short stacking energy: -118.644 Base-Backbone interact. energy: 0.728 local terms energy: -135.776798 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -21.799 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: 108 Temperature: 1.250000 Total energy: -372.910887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.910887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.910887 (E_RNA) where: Base-Base interactions energy: -240.780 where: short stacking energy: -111.433 Base-Backbone interact. energy: -0.541 local terms energy: -131.590170 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -22.907 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: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -239.283964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.283964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.283964 (E_RNA) where: Base-Base interactions energy: -138.902 where: short stacking energy: -66.124 Base-Backbone interact. energy: -0.903 local terms energy: -99.478364 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -1.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -187.003692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.003692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.003692 (E_RNA) where: Base-Base interactions energy: -86.676 where: short stacking energy: -63.974 Base-Backbone interact. energy: 1.113 local terms energy: -101.440516 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -5.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -599.847435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.847435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.847435 (E_RNA) where: Base-Base interactions energy: -414.300 where: short stacking energy: -183.409 Base-Backbone interact. energy: -0.680 local terms energy: -184.867356 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -50.922 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: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -591.280229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.280229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.280229 (E_RNA) where: Base-Base interactions energy: -411.572 where: short stacking energy: -167.284 Base-Backbone interact. energy: -2.513 local terms energy: -177.195579 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -46.115 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: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -562.652741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.652741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.652741 (E_RNA) where: Base-Base interactions energy: -387.267 where: short stacking energy: -165.211 Base-Backbone interact. energy: -1.075 local terms energy: -174.310416 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -46.589 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: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -542.080246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.080246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.080246 (E_RNA) where: Base-Base interactions energy: -378.225 where: short stacking energy: -162.681 Base-Backbone interact. energy: 1.767 local terms energy: -165.622601 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -490.551384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.551384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.551384 (E_RNA) where: Base-Base interactions energy: -331.751 where: short stacking energy: -147.753 Base-Backbone interact. energy: -0.580 local terms energy: -158.220435 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -35.560 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: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -497.510958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.510958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.510958 (E_RNA) where: Base-Base interactions energy: -337.706 where: short stacking energy: -148.917 Base-Backbone interact. energy: -0.668 local terms energy: -159.136626 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -21.517 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: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -400.950974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.950974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.950974 (E_RNA) where: Base-Base interactions energy: -259.665 where: short stacking energy: -105.234 Base-Backbone interact. energy: -0.687 local terms energy: -140.598455 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -23.719 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: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -347.180873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.180873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.180873 (E_RNA) where: Base-Base interactions energy: -228.987 where: short stacking energy: -110.356 Base-Backbone interact. energy: 1.996 local terms energy: -120.190092 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -14.796 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: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -249.029439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.029439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.029439 (E_RNA) where: Base-Base interactions energy: -125.850 where: short stacking energy: -73.940 Base-Backbone interact. energy: 0.178 local terms energy: -123.358007 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -14.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -168.964013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.964013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.964013 (E_RNA) where: Base-Base interactions energy: -61.254 where: short stacking energy: -49.359 Base-Backbone interact. energy: -0.430 local terms energy: -107.280481 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -1.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -614.325314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.325314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.325314 (E_RNA) where: Base-Base interactions energy: -421.653 where: short stacking energy: -183.004 Base-Backbone interact. energy: -0.501 local terms energy: -192.170700 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -51.845 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: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -597.868870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.868870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.868870 (E_RNA) where: Base-Base interactions energy: -420.064 where: short stacking energy: -173.088 Base-Backbone interact. energy: -0.329 local terms energy: -177.476346 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -47.783 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: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -563.865852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.865852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.865852 (E_RNA) where: Base-Base interactions energy: -390.803 where: short stacking energy: -166.579 Base-Backbone interact. energy: -1.150 local terms energy: -171.912903 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -45.327 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: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -519.365044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.365044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.365044 (E_RNA) where: Base-Base interactions energy: -349.326 where: short stacking energy: -146.159 Base-Backbone interact. energy: -0.944 local terms energy: -169.094295 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -505.702885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.702885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.702885 (E_RNA) where: Base-Base interactions energy: -343.108 where: short stacking energy: -149.842 Base-Backbone interact. energy: -0.201 local terms energy: -162.393742 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -37.305 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -46.677 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: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -494.715353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.715353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.715353 (E_RNA) where: Base-Base interactions energy: -343.148 where: short stacking energy: -141.701 Base-Backbone interact. energy: -0.648 local terms energy: -150.919378 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -27.485 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: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -393.578406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.578406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.578406 (E_RNA) where: Base-Base interactions energy: -270.436 where: short stacking energy: -109.172 Base-Backbone interact. energy: -1.131 local terms energy: -122.011996 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -16.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -357.638465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.638465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.638465 (E_RNA) where: Base-Base interactions energy: -224.850 where: short stacking energy: -105.419 Base-Backbone interact. energy: -1.155 local terms energy: -131.633520 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -21.349 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: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -214.606749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.606749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.606749 (E_RNA) where: Base-Base interactions energy: -98.619 where: short stacking energy: -64.373 Base-Backbone interact. energy: -0.681 local terms energy: -115.306513 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -8.709 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: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -251.607221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.607221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.607221 (E_RNA) where: Base-Base interactions energy: -152.336 where: short stacking energy: -82.651 Base-Backbone interact. energy: 0.557 local terms energy: -99.828270 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -3.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -610.247598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.247598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.247598 (E_RNA) where: Base-Base interactions energy: -413.725 where: short stacking energy: -186.979 Base-Backbone interact. energy: -0.208 local terms energy: -196.313859 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -53.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -605.640358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.640358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.640358 (E_RNA) where: Base-Base interactions energy: -428.055 where: short stacking energy: -172.289 Base-Backbone interact. energy: -0.132 local terms energy: -177.452776 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -27.536 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: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -557.866737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.866737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.866737 (E_RNA) where: Base-Base interactions energy: -388.442 where: short stacking energy: -156.124 Base-Backbone interact. energy: -0.864 local terms energy: -168.561015 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -502.235157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.235157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.235157 (E_RNA) where: Base-Base interactions energy: -333.589 where: short stacking energy: -128.640 Base-Backbone interact. energy: -0.786 local terms energy: -167.860546 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -501.835905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.835905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.835905 (E_RNA) where: Base-Base interactions energy: -337.136 where: short stacking energy: -151.405 Base-Backbone interact. energy: -0.867 local terms energy: -163.832456 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -36.840 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: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -479.773311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.773311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.773311 (E_RNA) where: Base-Base interactions energy: -325.606 where: short stacking energy: -136.467 Base-Backbone interact. energy: -0.386 local terms energy: -153.782154 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -32.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -394.601503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.601503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.601503 (E_RNA) where: Base-Base interactions energy: -264.278 where: short stacking energy: -118.839 Base-Backbone interact. energy: -0.243 local terms energy: -130.080792 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -24.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -345.234175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.234175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.234175 (E_RNA) where: Base-Base interactions energy: -215.019 where: short stacking energy: -96.923 Base-Backbone interact. energy: -0.476 local terms energy: -129.739345 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -17.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -218.521194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.521194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.521194 (E_RNA) where: Base-Base interactions energy: -121.232 where: short stacking energy: -83.012 Base-Backbone interact. energy: 4.740 local terms energy: -102.029620 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -9.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -256.734785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.734785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.734785 (E_RNA) where: Base-Base interactions energy: -145.441 where: short stacking energy: -68.810 Base-Backbone interact. energy: -1.296 local terms energy: -109.997540 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -13.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -595.444877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.444877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.444877 (E_RNA) where: Base-Base interactions energy: -424.415 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.798 local terms energy: -170.230925 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -614.998257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.998257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.998257 (E_RNA) where: Base-Base interactions energy: -426.731 where: short stacking energy: -192.994 Base-Backbone interact. energy: -1.046 local terms energy: -187.220716 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -56.071 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: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -567.273324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.273324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.273324 (E_RNA) where: Base-Base interactions energy: -391.426 where: short stacking energy: -170.773 Base-Backbone interact. energy: -0.661 local terms energy: -175.186621 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -29.259 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: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -534.921185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.921185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.921185 (E_RNA) where: Base-Base interactions energy: -368.173 where: short stacking energy: -154.408 Base-Backbone interact. energy: -0.081 local terms energy: -166.667762 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -467.688922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.688922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.688922 (E_RNA) where: Base-Base interactions energy: -319.890 where: short stacking energy: -144.815 Base-Backbone interact. energy: 0.080 local terms energy: -147.879628 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -31.357 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: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -463.750230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.750230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.750230 (E_RNA) where: Base-Base interactions energy: -306.153 where: short stacking energy: -129.604 Base-Backbone interact. energy: -0.526 local terms energy: -157.071191 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -393.587340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.587340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.587340 (E_RNA) where: Base-Base interactions energy: -257.483 where: short stacking energy: -119.301 Base-Backbone interact. energy: -0.574 local terms energy: -135.529886 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -360.482203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.482203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.482203 (E_RNA) where: Base-Base interactions energy: -239.772 where: short stacking energy: -120.813 Base-Backbone interact. energy: 1.930 local terms energy: -122.640048 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -30.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -263.170010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.170010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.170010 (E_RNA) where: Base-Base interactions energy: -164.256 where: short stacking energy: -78.987 Base-Backbone interact. energy: -1.090 local terms energy: -97.823946 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -206.916276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.916276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.916276 (E_RNA) where: Base-Base interactions energy: -114.453 where: short stacking energy: -56.115 Base-Backbone interact. energy: -0.215 local terms energy: -92.248331 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -9.758 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: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -607.944690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.944690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.944690 (E_RNA) where: Base-Base interactions energy: -426.768 where: short stacking energy: -172.056 Base-Backbone interact. energy: -0.138 local terms energy: -181.038606 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -590.395124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.395124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.395124 (E_RNA) where: Base-Base interactions energy: -410.562 where: short stacking energy: -180.619 Base-Backbone interact. energy: -0.699 local terms energy: -179.134166 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -54.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -553.273213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.273213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.273213 (E_RNA) where: Base-Base interactions energy: -370.091 where: short stacking energy: -161.728 Base-Backbone interact. energy: 1.113 local terms energy: -184.295219 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -497.844676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.844676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.844676 (E_RNA) where: Base-Base interactions energy: -351.783 where: short stacking energy: -153.097 Base-Backbone interact. energy: -0.626 local terms energy: -145.435752 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -33.073 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: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -532.608963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.608963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.608963 (E_RNA) where: Base-Base interactions energy: -365.659 where: short stacking energy: -151.112 Base-Backbone interact. energy: -0.296 local terms energy: -166.654085 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -506.015228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.015228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.015228 (E_RNA) where: Base-Base interactions energy: -347.666 where: short stacking energy: -159.736 Base-Backbone interact. energy: -0.458 local terms energy: -157.891135 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -402.716561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.716561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.716561 (E_RNA) where: Base-Base interactions energy: -274.370 where: short stacking energy: -112.541 Base-Backbone interact. energy: -0.727 local terms energy: -127.619340 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -19.465 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: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -356.121477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.121477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.121477 (E_RNA) where: Base-Base interactions energy: -225.473 where: short stacking energy: -105.863 Base-Backbone interact. energy: -0.466 local terms energy: -130.183056 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -24.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -281.233994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.233994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.233994 (E_RNA) where: Base-Base interactions energy: -156.338 where: short stacking energy: -71.380 Base-Backbone interact. energy: -0.934 local terms energy: -123.961779 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -6.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -189.452482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.452482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.452482 (E_RNA) where: Base-Base interactions energy: -86.746 where: short stacking energy: -58.204 Base-Backbone interact. energy: -1.535 local terms energy: -101.170782 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -2.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -594.285482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.285482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.285482 (E_RNA) where: Base-Base interactions energy: -403.903 where: short stacking energy: -185.615 Base-Backbone interact. energy: -0.012 local terms energy: -190.370949 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -58.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -605.303017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.303017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.303017 (E_RNA) where: Base-Base interactions energy: -424.957 where: short stacking energy: -178.198 Base-Backbone interact. energy: -0.708 local terms energy: -179.638161 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -49.724 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: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -565.076064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.076064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.076064 (E_RNA) where: Base-Base interactions energy: -399.896 where: short stacking energy: -163.601 Base-Backbone interact. energy: -0.962 local terms energy: -164.218069 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -534.868190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.868190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.868190 (E_RNA) where: Base-Base interactions energy: -374.558 where: short stacking energy: -163.981 Base-Backbone interact. energy: -0.751 local terms energy: -159.559157 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -528.294644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.294644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.294644 (E_RNA) where: Base-Base interactions energy: -376.756 where: short stacking energy: -157.696 Base-Backbone interact. energy: 0.623 local terms energy: -152.161339 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -516.750989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.750989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.750989 (E_RNA) where: Base-Base interactions energy: -349.045 where: short stacking energy: -157.729 Base-Backbone interact. energy: -0.090 local terms energy: -167.615180 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -403.956151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.956151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.956151 (E_RNA) where: Base-Base interactions energy: -259.818 where: short stacking energy: -110.266 Base-Backbone interact. energy: -2.336 local terms energy: -141.802497 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -19.101 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: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -370.032369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.032369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.032369 (E_RNA) where: Base-Base interactions energy: -238.788 where: short stacking energy: -114.158 Base-Backbone interact. energy: -0.659 local terms energy: -130.586048 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -31.142 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: 9, replica: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -309.479528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.479528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.479528 (E_RNA) where: Base-Base interactions energy: -185.721 where: short stacking energy: -100.925 Base-Backbone interact. energy: -1.223 local terms energy: -122.535506 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -14.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -197.037370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.037370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.037370 (E_RNA) where: Base-Base interactions energy: -88.636 where: short stacking energy: -61.029 Base-Backbone interact. energy: -0.056 local terms energy: -108.345836 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -4.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -599.797159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.797159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.797159 (E_RNA) where: Base-Base interactions energy: -413.920 where: short stacking energy: -187.184 Base-Backbone interact. energy: -0.569 local terms energy: -185.307905 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -53.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -592.298500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.298500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.298500 (E_RNA) where: Base-Base interactions energy: -417.190 where: short stacking energy: -171.771 Base-Backbone interact. energy: 0.726 local terms energy: -175.834448 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -561.880074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.880074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.880074 (E_RNA) where: Base-Base interactions energy: -393.894 where: short stacking energy: -159.762 Base-Backbone interact. energy: -0.436 local terms energy: -167.549921 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -519.437972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.437972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.437972 (E_RNA) where: Base-Base interactions energy: -363.670 where: short stacking energy: -166.238 Base-Backbone interact. energy: 0.755 local terms energy: -156.522990 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -505.213776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.213776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.213776 (E_RNA) where: Base-Base interactions energy: -360.491 where: short stacking energy: -170.525 Base-Backbone interact. energy: 1.453 local terms energy: -146.175780 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -32.515 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: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -486.356942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.356942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.356942 (E_RNA) where: Base-Base interactions energy: -330.893 where: short stacking energy: -142.819 Base-Backbone interact. energy: -0.328 local terms energy: -155.135819 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -412.045585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.045585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.045585 (E_RNA) where: Base-Base interactions energy: -275.911 where: short stacking energy: -119.053 Base-Backbone interact. energy: -1.142 local terms energy: -134.992389 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -395.555247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.555247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.555247 (E_RNA) where: Base-Base interactions energy: -255.815 where: short stacking energy: -131.136 Base-Backbone interact. energy: -0.363 local terms energy: -139.377376 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -15.489 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: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -294.249227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.249227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.249227 (E_RNA) where: Base-Base interactions energy: -166.237 where: short stacking energy: -72.747 Base-Backbone interact. energy: -1.525 local terms energy: -126.486984 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -8.365 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: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -183.719621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.719621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.719621 (E_RNA) where: Base-Base interactions energy: -87.731 where: short stacking energy: -53.021 Base-Backbone interact. energy: 0.283 local terms energy: -96.271385 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -5.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -609.171010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.171010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.171010 (E_RNA) where: Base-Base interactions energy: -419.033 where: short stacking energy: -174.381 Base-Backbone interact. energy: 1.174 local terms energy: -191.311116 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -37.450 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -47.675 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: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -604.267546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.267546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.267546 (E_RNA) where: Base-Base interactions energy: -419.044 where: short stacking energy: -192.830 Base-Backbone interact. energy: 1.868 local terms energy: -187.091781 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -56.596 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: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -561.385019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.385019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.385019 (E_RNA) where: Base-Base interactions energy: -398.968 where: short stacking energy: -174.478 Base-Backbone interact. energy: -0.018 local terms energy: -162.398533 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -523.500927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.500927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.500927 (E_RNA) where: Base-Base interactions energy: -353.003 where: short stacking energy: -154.560 Base-Backbone interact. energy: -0.353 local terms energy: -170.145812 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -44.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -525.242909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.242909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.242909 (E_RNA) where: Base-Base interactions energy: -364.411 where: short stacking energy: -158.171 Base-Backbone interact. energy: 1.103 local terms energy: -161.934897 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -43.734 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: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -492.415984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.415984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.415984 (E_RNA) where: Base-Base interactions energy: -341.454 where: short stacking energy: -140.695 Base-Backbone interact. energy: -1.058 local terms energy: -149.903915 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -33.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -398.994978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.994978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.994978 (E_RNA) where: Base-Base interactions energy: -259.081 where: short stacking energy: -105.529 Base-Backbone interact. energy: -2.253 local terms energy: -137.660603 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -24.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -383.181344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.181344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.181344 (E_RNA) where: Base-Base interactions energy: -247.018 where: short stacking energy: -133.327 Base-Backbone interact. energy: 0.066 local terms energy: -136.229965 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -34.924 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -30.581 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: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -259.598262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.598262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.598262 (E_RNA) where: Base-Base interactions energy: -146.012 where: short stacking energy: -70.562 Base-Backbone interact. energy: -0.787 local terms energy: -112.798629 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -8.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -192.866980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.866980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.866980 (E_RNA) where: Base-Base interactions energy: -99.391 where: short stacking energy: -48.583 Base-Backbone interact. energy: 0.439 local terms energy: -93.914852 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: 3.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -590.913315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.913315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.913315 (E_RNA) where: Base-Base interactions energy: -410.949 where: short stacking energy: -163.527 Base-Backbone interact. energy: -0.143 local terms energy: -179.821696 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -615.302385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.302385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.302385 (E_RNA) where: Base-Base interactions energy: -422.109 where: short stacking energy: -199.481 Base-Backbone interact. energy: -0.078 local terms energy: -193.115030 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -55.124 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: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -547.961078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.961078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.961078 (E_RNA) where: Base-Base interactions energy: -376.955 where: short stacking energy: -166.052 Base-Backbone interact. energy: -0.985 local terms energy: -170.020738 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -38.978 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -520.822905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.822905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.822905 (E_RNA) where: Base-Base interactions energy: -361.700 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.275 local terms energy: -158.848514 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -529.005975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.005975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.005975 (E_RNA) where: Base-Base interactions energy: -368.977 where: short stacking energy: -161.479 Base-Backbone interact. energy: 0.489 local terms energy: -160.517689 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -460.019742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.019742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.019742 (E_RNA) where: Base-Base interactions energy: -312.357 where: short stacking energy: -129.225 Base-Backbone interact. energy: 0.248 local terms energy: -147.910471 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -32.047 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: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -414.944501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.944501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.944501 (E_RNA) where: Base-Base interactions energy: -274.626 where: short stacking energy: -121.897 Base-Backbone interact. energy: -1.352 local terms energy: -138.966305 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -369.847036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.847036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.847036 (E_RNA) where: Base-Base interactions energy: -242.917 where: short stacking energy: -122.314 Base-Backbone interact. energy: -1.067 local terms energy: -125.862458 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -27.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -278.526229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.526229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.526229 (E_RNA) where: Base-Base interactions energy: -170.425 where: short stacking energy: -76.464 Base-Backbone interact. energy: -1.726 local terms energy: -106.374970 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -8.607 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: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -184.209056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.209056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.209056 (E_RNA) where: Base-Base interactions energy: -79.333 where: short stacking energy: -53.906 Base-Backbone interact. energy: -0.808 local terms energy: -104.068088 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: 3.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -599.331252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.331252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.331252 (E_RNA) where: Base-Base interactions energy: -421.683 where: short stacking energy: -177.058 Base-Backbone interact. energy: -1.647 local terms energy: -176.000841 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -594.969422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.969422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.969422 (E_RNA) where: Base-Base interactions energy: -410.154 where: short stacking energy: -189.777 Base-Backbone interact. energy: 1.765 local terms energy: -186.580464 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -40.869 flat angles P-C4'-P energy: -22.700 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: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -571.105288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.105288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.105288 (E_RNA) where: Base-Base interactions energy: -406.035 where: short stacking energy: -173.178 Base-Backbone interact. energy: -0.279 local terms energy: -164.791695 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -25.622 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: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -530.302362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.302362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.302362 (E_RNA) where: Base-Base interactions energy: -362.927 where: short stacking energy: -157.863 Base-Backbone interact. energy: -1.038 local terms energy: -166.336927 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -546.800831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.800831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.800831 (E_RNA) where: Base-Base interactions energy: -381.579 where: short stacking energy: -174.282 Base-Backbone interact. energy: -0.021 local terms energy: -165.201027 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -21.278 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: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -495.082905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.082905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.082905 (E_RNA) where: Base-Base interactions energy: -336.773 where: short stacking energy: -159.026 Base-Backbone interact. energy: -0.783 local terms energy: -157.527019 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -42.507 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: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -414.863715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.863715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.863715 (E_RNA) where: Base-Base interactions energy: -266.934 where: short stacking energy: -114.425 Base-Backbone interact. energy: -1.232 local terms energy: -146.698256 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -30.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -363.974651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.974651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.974651 (E_RNA) where: Base-Base interactions energy: -226.301 where: short stacking energy: -121.277 Base-Backbone interact. energy: -0.385 local terms energy: -137.289013 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -175.900554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.900554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.900554 (E_RNA) where: Base-Base interactions energy: -59.446 where: short stacking energy: -56.490 Base-Backbone interact. energy: -0.859 local terms energy: -115.595544 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -6.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -276.870775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.870775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.870775 (E_RNA) where: Base-Base interactions energy: -171.793 where: short stacking energy: -90.024 Base-Backbone interact. energy: -0.221 local terms energy: -104.856931 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -4.405 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: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -599.790656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.790656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.790656 (E_RNA) where: Base-Base interactions energy: -425.316 where: short stacking energy: -172.549 Base-Backbone interact. energy: -0.812 local terms energy: -173.663154 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -27.215 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: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -577.312270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.312270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.312270 (E_RNA) where: Base-Base interactions energy: -387.677 where: short stacking energy: -173.752 Base-Backbone interact. energy: -1.809 local terms energy: -187.826380 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -37.778 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -588.754189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.754189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.754189 (E_RNA) where: Base-Base interactions energy: -413.365 where: short stacking energy: -182.914 Base-Backbone interact. energy: 0.286 local terms energy: -175.674908 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -24.152 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: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -534.104218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.104218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.104218 (E_RNA) where: Base-Base interactions energy: -368.283 where: short stacking energy: -169.622 Base-Backbone interact. energy: -0.310 local terms energy: -165.510527 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -43.027 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: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -516.392858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.392858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.392858 (E_RNA) where: Base-Base interactions energy: -354.519 where: short stacking energy: -157.444 Base-Backbone interact. energy: -0.257 local terms energy: -161.616502 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -24.398 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: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -461.054664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.054664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.054664 (E_RNA) where: Base-Base interactions energy: -311.448 where: short stacking energy: -148.269 Base-Backbone interact. energy: -0.804 local terms energy: -148.802540 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -36.834 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: 119 Temperature: 1.200000 Total energy: -436.477226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.477226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.477226 (E_RNA) where: Base-Base interactions energy: -313.729 where: short stacking energy: -116.887 Base-Backbone interact. energy: 2.055 local terms energy: -124.803571 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -28.258 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: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -342.741309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.741309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.741309 (E_RNA) where: Base-Base interactions energy: -211.272 where: short stacking energy: -108.442 Base-Backbone interact. energy: 0.344 local terms energy: -131.813092 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -17.146 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: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -182.466940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.466940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.466940 (E_RNA) where: Base-Base interactions energy: -88.540 where: short stacking energy: -58.223 Base-Backbone interact. energy: 2.259 local terms energy: -96.185520 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -4.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -249.403533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.403533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.403533 (E_RNA) where: Base-Base interactions energy: -130.502 where: short stacking energy: -59.395 Base-Backbone interact. energy: -1.273 local terms energy: -117.628530 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -2.809 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: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -576.971078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.971078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.971078 (E_RNA) where: Base-Base interactions energy: -399.689 where: short stacking energy: -182.853 Base-Backbone interact. energy: -0.151 local terms energy: -177.130742 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -586.506374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.506374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.506374 (E_RNA) where: Base-Base interactions energy: -416.527 where: short stacking energy: -162.646 Base-Backbone interact. energy: 0.372 local terms energy: -170.351362 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -44.394 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: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -587.052603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.052603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.052603 (E_RNA) where: Base-Base interactions energy: -408.923 where: short stacking energy: -186.657 Base-Backbone interact. energy: -2.451 local terms energy: -175.678207 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -54.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -530.234541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.234541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.234541 (E_RNA) where: Base-Base interactions energy: -357.728 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.705 local terms energy: -171.801151 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -26.542 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: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -505.108333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.108333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.108333 (E_RNA) where: Base-Base interactions energy: -342.827 where: short stacking energy: -158.145 Base-Backbone interact. energy: -0.360 local terms energy: -161.921537 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -39.591 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: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -476.922254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.922254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.922254 (E_RNA) where: Base-Base interactions energy: -325.933 where: short stacking energy: -135.238 Base-Backbone interact. energy: -0.706 local terms energy: -150.283595 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -451.797655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.797655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.797655 (E_RNA) where: Base-Base interactions energy: -320.262 where: short stacking energy: -111.061 Base-Backbone interact. energy: -0.895 local terms energy: -130.640564 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -27.153 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: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -349.032067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.032067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.032067 (E_RNA) where: Base-Base interactions energy: -218.588 where: short stacking energy: -111.284 Base-Backbone interact. energy: -0.328 local terms energy: -130.116758 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -27.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -239.545737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.545737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.545737 (E_RNA) where: Base-Base interactions energy: -142.090 where: short stacking energy: -85.110 Base-Backbone interact. energy: -0.100 local terms energy: -97.355344 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -3.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -150.095363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.095363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.095363 (E_RNA) where: Base-Base interactions energy: -48.947 where: short stacking energy: -35.975 Base-Backbone interact. energy: -0.753 local terms energy: -100.395188 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: 3.501 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: 121 Temperature: 0.900000 Total energy: -590.378373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.378373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.378373 (E_RNA) where: Base-Base interactions energy: -394.058 where: short stacking energy: -176.032 Base-Backbone interact. energy: -1.594 local terms energy: -194.726746 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -610.109923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.109923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.109923 (E_RNA) where: Base-Base interactions energy: -428.914 where: short stacking energy: -192.857 Base-Backbone interact. energy: -0.772 local terms energy: -180.424132 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -53.675 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: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -573.553733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.553733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.553733 (E_RNA) where: Base-Base interactions energy: -388.331 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.681 local terms energy: -184.541667 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -529.934959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.934959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.934959 (E_RNA) where: Base-Base interactions energy: -350.982 where: short stacking energy: -167.975 Base-Backbone interact. energy: -0.364 local terms energy: -178.588553 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -34.894 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -499.541874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.541874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.541874 (E_RNA) where: Base-Base interactions energy: -342.328 where: short stacking energy: -149.680 Base-Backbone interact. energy: 0.363 local terms energy: -157.576539 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -37.834 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: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -468.548093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.548093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.548093 (E_RNA) where: Base-Base interactions energy: -325.635 where: short stacking energy: -132.907 Base-Backbone interact. energy: 0.208 local terms energy: -143.120775 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -25.917 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: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -446.230993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.230993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.230993 (E_RNA) where: Base-Base interactions energy: -308.987 where: short stacking energy: -146.049 Base-Backbone interact. energy: -0.183 local terms energy: -137.061110 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -42.821 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: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -335.766741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.766741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.766741 (E_RNA) where: Base-Base interactions energy: -218.285 where: short stacking energy: -114.946 Base-Backbone interact. energy: 4.098 local terms energy: -121.579108 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -17.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -230.983621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.983621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.983621 (E_RNA) where: Base-Base interactions energy: -130.566 where: short stacking energy: -65.939 Base-Backbone interact. energy: 0.525 local terms energy: -100.943404 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -2.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -195.998436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.998436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.998436 (E_RNA) where: Base-Base interactions energy: -87.986 where: short stacking energy: -56.133 Base-Backbone interact. energy: 1.187 local terms energy: -109.199505 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -609.754892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.754892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.754892 (E_RNA) where: Base-Base interactions energy: -422.888 where: short stacking energy: -184.271 Base-Backbone interact. energy: -0.160 local terms energy: -186.706775 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -52.575 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: 122 Temperature: 0.950000 Total energy: -581.755810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.755810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.755810 (E_RNA) where: Base-Base interactions energy: -401.567 where: short stacking energy: -178.013 Base-Backbone interact. energy: -1.568 local terms energy: -178.621126 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -587.142177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.142177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.142177 (E_RNA) where: Base-Base interactions energy: -401.544 where: short stacking energy: -176.747 Base-Backbone interact. energy: 0.236 local terms energy: -185.833248 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -25.739 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: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -540.317533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.317533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.317533 (E_RNA) where: Base-Base interactions energy: -371.958 where: short stacking energy: -172.446 Base-Backbone interact. energy: -0.381 local terms energy: -167.978521 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -51.004 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: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -454.510940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.510940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.510940 (E_RNA) where: Base-Base interactions energy: -318.578 where: short stacking energy: -129.959 Base-Backbone interact. energy: -1.642 local terms energy: -134.290516 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -24.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -481.981121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.981121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.981121 (E_RNA) where: Base-Base interactions energy: -307.752 where: short stacking energy: -143.136 Base-Backbone interact. energy: 0.235 local terms energy: -174.463642 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -432.160675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.160675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.160675 (E_RNA) where: Base-Base interactions energy: -282.452 where: short stacking energy: -127.706 Base-Backbone interact. energy: 0.519 local terms energy: -150.227626 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -28.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -341.009279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.009279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.009279 (E_RNA) where: Base-Base interactions energy: -212.904 where: short stacking energy: -108.376 Base-Backbone interact. energy: 0.973 local terms energy: -129.078606 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -21.524 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: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -259.795048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.795048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.795048 (E_RNA) where: Base-Base interactions energy: -138.550 where: short stacking energy: -85.951 Base-Backbone interact. energy: -0.495 local terms energy: -120.750311 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -11.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -227.209089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.209089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.209089 (E_RNA) where: Base-Base interactions energy: -119.784 where: short stacking energy: -67.868 Base-Backbone interact. energy: 0.736 local terms energy: -108.160985 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -6.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -613.950434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.950434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.950434 (E_RNA) where: Base-Base interactions energy: -432.805 where: short stacking energy: -199.181 Base-Backbone interact. energy: -0.037 local terms energy: -181.108980 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -55.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -595.288805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.288805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.288805 (E_RNA) where: Base-Base interactions energy: -420.543 where: short stacking energy: -177.666 Base-Backbone interact. energy: -0.090 local terms energy: -174.655574 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -37.846 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -570.921074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.921074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.921074 (E_RNA) where: Base-Base interactions energy: -394.019 where: short stacking energy: -173.837 Base-Backbone interact. energy: -0.870 local terms energy: -176.032115 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -45.635 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: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -526.035521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.035521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.035521 (E_RNA) where: Base-Base interactions energy: -351.151 where: short stacking energy: -149.909 Base-Backbone interact. energy: -0.852 local terms energy: -174.032307 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -41.395 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: 123 Temperature: 1.100000 Total energy: -488.940789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.940789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.940789 (E_RNA) where: Base-Base interactions energy: -321.918 where: short stacking energy: -137.905 Base-Backbone interact. energy: -0.290 local terms energy: -166.733595 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -37.627 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -485.247261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.247261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.247261 (E_RNA) where: Base-Base interactions energy: -324.578 where: short stacking energy: -140.371 Base-Backbone interact. energy: -0.709 local terms energy: -159.959975 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -483.508734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.508734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.508734 (E_RNA) where: Base-Base interactions energy: -328.761 where: short stacking energy: -140.951 Base-Backbone interact. energy: -0.151 local terms energy: -154.596667 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -43.840 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: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -364.416820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.416820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.416820 (E_RNA) where: Base-Base interactions energy: -231.237 where: short stacking energy: -112.989 Base-Backbone interact. energy: 1.267 local terms energy: -134.447181 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -27.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -250.918064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.918064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.918064 (E_RNA) where: Base-Base interactions energy: -137.322 where: short stacking energy: -80.472 Base-Backbone interact. energy: -0.570 local terms energy: -113.025639 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -18.915 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: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -242.621687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.621687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.621687 (E_RNA) where: Base-Base interactions energy: -118.809 where: short stacking energy: -64.487 Base-Backbone interact. energy: -0.121 local terms energy: -123.691559 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -5.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -613.535264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.535264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.535264 (E_RNA) where: Base-Base interactions energy: -423.202 where: short stacking energy: -190.992 Base-Backbone interact. energy: -0.115 local terms energy: -190.219004 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -39.512 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -615.413245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.413245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.413245 (E_RNA) where: Base-Base interactions energy: -418.656 where: short stacking energy: -187.682 Base-Backbone interact. energy: -0.159 local terms energy: -196.598444 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -54.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -566.855785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.855785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.855785 (E_RNA) where: Base-Base interactions energy: -392.434 where: short stacking energy: -172.626 Base-Backbone interact. energy: -1.416 local terms energy: -173.005245 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -535.907897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.907897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.907897 (E_RNA) where: Base-Base interactions energy: -365.598 where: short stacking energy: -174.289 Base-Backbone interact. energy: -0.331 local terms energy: -169.979198 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -524.822768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.822768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.822768 (E_RNA) where: Base-Base interactions energy: -366.464 where: short stacking energy: -164.486 Base-Backbone interact. energy: -0.252 local terms energy: -158.107360 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -484.823044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.823044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.823044 (E_RNA) where: Base-Base interactions energy: -339.552 where: short stacking energy: -137.979 Base-Backbone interact. energy: 1.825 local terms energy: -147.095914 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -491.453583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.453583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.453583 (E_RNA) where: Base-Base interactions energy: -355.507 where: short stacking energy: -139.978 Base-Backbone interact. energy: -0.987 local terms energy: -134.959372 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -22.771 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: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -367.673806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.673806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.673806 (E_RNA) where: Base-Base interactions energy: -242.599 where: short stacking energy: -125.820 Base-Backbone interact. energy: -0.833 local terms energy: -124.241982 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -237.934900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.934900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.934900 (E_RNA) where: Base-Base interactions energy: -134.452 where: short stacking energy: -67.896 Base-Backbone interact. energy: -1.005 local terms energy: -102.477377 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -4.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -149.369082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.369082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.369082 (E_RNA) where: Base-Base interactions energy: -50.114 where: short stacking energy: -43.182 Base-Backbone interact. energy: -0.991 local terms energy: -98.264713 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: 8.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -615.762932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.762932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.762932 (E_RNA) where: Base-Base interactions energy: -416.411 where: short stacking energy: -193.770 Base-Backbone interact. energy: -0.305 local terms energy: -199.046174 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -56.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -600.356706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.356706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.356706 (E_RNA) where: Base-Base interactions energy: -421.141 where: short stacking energy: -173.533 Base-Backbone interact. energy: -1.919 local terms energy: -177.296801 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -574.130298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.130298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.130298 (E_RNA) where: Base-Base interactions energy: -399.205 where: short stacking energy: -176.682 Base-Backbone interact. energy: -0.567 local terms energy: -174.358566 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -19.578 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: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -536.567701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.567701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.567701 (E_RNA) where: Base-Base interactions energy: -362.469 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.048 local terms energy: -174.050695 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -22.498 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: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -523.035782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.035782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.035782 (E_RNA) where: Base-Base interactions energy: -347.982 where: short stacking energy: -162.659 Base-Backbone interact. energy: 0.064 local terms energy: -175.117451 where: bonds (distance) C4'-P energy: -34.325 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -480.414875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.414875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.414875 (E_RNA) where: Base-Base interactions energy: -337.900 where: short stacking energy: -140.285 Base-Backbone interact. energy: -0.644 local terms energy: -141.870889 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -457.347486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.347486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.347486 (E_RNA) where: Base-Base interactions energy: -312.532 where: short stacking energy: -119.745 Base-Backbone interact. energy: -1.430 local terms energy: -143.385417 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -24.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -333.314032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.314032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.314032 (E_RNA) where: Base-Base interactions energy: -199.337 where: short stacking energy: -99.817 Base-Backbone interact. energy: -0.588 local terms energy: -133.388731 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -23.109 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: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -236.764832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.764832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.764832 (E_RNA) where: Base-Base interactions energy: -110.060 where: short stacking energy: -57.852 Base-Backbone interact. energy: -1.540 local terms energy: -125.164764 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -12.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -164.824602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.824602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.824602 (E_RNA) where: Base-Base interactions energy: -64.659 where: short stacking energy: -37.326 Base-Backbone interact. energy: 3.393 local terms energy: -103.558611 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -3.521 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: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -617.732719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.732719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.732719 (E_RNA) where: Base-Base interactions energy: -423.618 where: short stacking energy: -196.900 Base-Backbone interact. energy: -0.049 local terms energy: -194.065744 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -53.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -600.562343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.562343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.562343 (E_RNA) where: Base-Base interactions energy: -417.204 where: short stacking energy: -171.536 Base-Backbone interact. energy: 1.383 local terms energy: -184.741483 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -555.435649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.435649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.435649 (E_RNA) where: Base-Base interactions energy: -386.222 where: short stacking energy: -170.653 Base-Backbone interact. energy: -0.208 local terms energy: -169.005632 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -538.454441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.454441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.454441 (E_RNA) where: Base-Base interactions energy: -366.445 where: short stacking energy: -164.481 Base-Backbone interact. energy: 0.293 local terms energy: -172.302667 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -501.442929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.442929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.442929 (E_RNA) where: Base-Base interactions energy: -345.754 where: short stacking energy: -147.807 Base-Backbone interact. energy: 2.454 local terms energy: -158.142655 where: bonds (distance) C4'-P energy: -32.232 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -34.063 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: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -494.755693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.755693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.755693 (E_RNA) where: Base-Base interactions energy: -343.095 where: short stacking energy: -160.177 Base-Backbone interact. energy: 0.111 local terms energy: -151.771255 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -39.894 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: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -467.622862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.622862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.622862 (E_RNA) where: Base-Base interactions energy: -314.350 where: short stacking energy: -149.054 Base-Backbone interact. energy: -1.274 local terms energy: -151.998759 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -301.792525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.792525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.792525 (E_RNA) where: Base-Base interactions energy: -182.515 where: short stacking energy: -91.792 Base-Backbone interact. energy: -0.615 local terms energy: -118.661800 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -11.210 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: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -253.711446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.711446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.711446 (E_RNA) where: Base-Base interactions energy: -155.263 where: short stacking energy: -87.154 Base-Backbone interact. energy: 1.138 local terms energy: -99.586585 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -6.149 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: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -164.291508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.291508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.291508 (E_RNA) where: Base-Base interactions energy: -71.750 where: short stacking energy: -56.965 Base-Backbone interact. energy: 2.821 local terms energy: -95.361947 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -3.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -613.260356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.260356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.260356 (E_RNA) where: Base-Base interactions energy: -427.854 where: short stacking energy: -192.869 Base-Backbone interact. energy: -0.498 local terms energy: -184.907911 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -53.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -600.048704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.048704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.048704 (E_RNA) where: Base-Base interactions energy: -412.081 where: short stacking energy: -170.234 Base-Backbone interact. energy: -0.889 local terms energy: -187.079025 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -24.642 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: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -553.761695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.761695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.761695 (E_RNA) where: Base-Base interactions energy: -385.542 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.695 local terms energy: -167.524648 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -542.735692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.735692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.735692 (E_RNA) where: Base-Base interactions energy: -365.310 where: short stacking energy: -174.073 Base-Backbone interact. energy: -0.801 local terms energy: -176.624674 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -526.153639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.153639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.153639 (E_RNA) where: Base-Base interactions energy: -356.756 where: short stacking energy: -148.847 Base-Backbone interact. energy: -0.932 local terms energy: -168.465966 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -46.074 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: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -475.138453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.138453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.138453 (E_RNA) where: Base-Base interactions energy: -316.821 where: short stacking energy: -138.447 Base-Backbone interact. energy: 0.823 local terms energy: -159.140189 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -38.333 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: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -491.354630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.354630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.354630 (E_RNA) where: Base-Base interactions energy: -331.398 where: short stacking energy: -145.527 Base-Backbone interact. energy: -0.316 local terms energy: -159.641191 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -244.426103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.426103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.426103 (E_RNA) where: Base-Base interactions energy: -142.318 where: short stacking energy: -85.456 Base-Backbone interact. energy: 0.038 local terms energy: -102.146685 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -4.563 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: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -316.686738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.686738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.686738 (E_RNA) where: Base-Base interactions energy: -188.856 where: short stacking energy: -84.167 Base-Backbone interact. energy: -0.285 local terms energy: -127.545218 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -160.820304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.820304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.820304 (E_RNA) where: Base-Base interactions energy: -47.887 where: short stacking energy: -43.239 Base-Backbone interact. energy: -0.468 local terms energy: -112.465348 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -2.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -619.884017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.884017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.884017 (E_RNA) where: Base-Base interactions energy: -426.488 where: short stacking energy: -187.447 Base-Backbone interact. energy: -0.341 local terms energy: -193.055070 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -56.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -611.846340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.846340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.846340 (E_RNA) where: Base-Base interactions energy: -420.015 where: short stacking energy: -173.336 Base-Backbone interact. energy: -1.697 local terms energy: -190.134163 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -50.121 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: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -552.047597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.047597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.047597 (E_RNA) where: Base-Base interactions energy: -383.142 where: short stacking energy: -173.180 Base-Backbone interact. energy: -0.018 local terms energy: -168.887706 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -47.192 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: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -542.082063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.082063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.082063 (E_RNA) where: Base-Base interactions energy: -383.959 where: short stacking energy: -149.167 Base-Backbone interact. energy: -0.174 local terms energy: -157.948314 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -37.443 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: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -496.607920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.607920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.607920 (E_RNA) where: Base-Base interactions energy: -353.265 where: short stacking energy: -138.068 Base-Backbone interact. energy: 0.180 local terms energy: -143.522927 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -483.670145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.670145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.670145 (E_RNA) where: Base-Base interactions energy: -337.972 where: short stacking energy: -141.113 Base-Backbone interact. energy: -0.870 local terms energy: -144.828737 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -479.395719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.395719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.395719 (E_RNA) where: Base-Base interactions energy: -317.744 where: short stacking energy: -133.559 Base-Backbone interact. energy: -0.715 local terms energy: -160.936381 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -262.894910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.894910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.894910 (E_RNA) where: Base-Base interactions energy: -130.420 where: short stacking energy: -82.051 Base-Backbone interact. energy: -1.275 local terms energy: -131.199788 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -20.059 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: 128 Temperature: 1.300000 Total energy: -337.184174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.184174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.184174 (E_RNA) where: Base-Base interactions energy: -197.725 where: short stacking energy: -92.606 Base-Backbone interact. energy: -0.321 local terms energy: -139.138395 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -18.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -164.221314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.221314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.221314 (E_RNA) where: Base-Base interactions energy: -65.619 where: short stacking energy: -58.070 Base-Backbone interact. energy: 2.759 local terms energy: -101.360776 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -8.213 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: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -613.974603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.974603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.974603 (E_RNA) where: Base-Base interactions energy: -428.522 where: short stacking energy: -196.604 Base-Backbone interact. energy: -0.028 local terms energy: -185.424871 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -602.962151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.962151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.962151 (E_RNA) where: Base-Base interactions energy: -421.863 where: short stacking energy: -173.933 Base-Backbone interact. energy: -0.755 local terms energy: -180.343880 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -560.358163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.358163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.358163 (E_RNA) where: Base-Base interactions energy: -380.509 where: short stacking energy: -178.316 Base-Backbone interact. energy: 0.584 local terms energy: -180.433043 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -523.037738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.037738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.037738 (E_RNA) where: Base-Base interactions energy: -357.360 where: short stacking energy: -154.721 Base-Backbone interact. energy: -0.381 local terms energy: -165.297278 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -513.402478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.402478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.402478 (E_RNA) where: Base-Base interactions energy: -341.327 where: short stacking energy: -159.710 Base-Backbone interact. energy: 0.699 local terms energy: -172.774309 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -488.849073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.849073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.849073 (E_RNA) where: Base-Base interactions energy: -346.135 where: short stacking energy: -147.083 Base-Backbone interact. energy: -0.128 local terms energy: -142.586426 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -20.849 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: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -446.801895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.801895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.801895 (E_RNA) where: Base-Base interactions energy: -305.700 where: short stacking energy: -129.941 Base-Backbone interact. energy: 0.995 local terms energy: -142.097568 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -30.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -368.189111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.189111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.189111 (E_RNA) where: Base-Base interactions energy: -230.475 where: short stacking energy: -121.393 Base-Backbone interact. energy: -0.147 local terms energy: -137.566511 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -229.861763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.861763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.861763 (E_RNA) where: Base-Base interactions energy: -129.027 where: short stacking energy: -68.895 Base-Backbone interact. energy: 0.246 local terms energy: -101.080046 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -0.787 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: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -182.462233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.462233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.462233 (E_RNA) where: Base-Base interactions energy: -78.956 where: short stacking energy: -65.211 Base-Backbone interact. energy: -0.441 local terms energy: -103.065056 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -8.256 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: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -612.567780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.567780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.567780 (E_RNA) where: Base-Base interactions energy: -431.860 where: short stacking energy: -177.654 Base-Backbone interact. energy: -0.963 local terms energy: -179.745578 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -29.577 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: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -596.094638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.094638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.094638 (E_RNA) where: Base-Base interactions energy: -407.669 where: short stacking energy: -190.473 Base-Backbone interact. energy: -0.007 local terms energy: -188.418265 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -55.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -564.168259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.168259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.168259 (E_RNA) where: Base-Base interactions energy: -387.583 where: short stacking energy: -179.865 Base-Backbone interact. energy: -1.499 local terms energy: -175.086038 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -38.763 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -51.153 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: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -547.029760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.029760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.029760 (E_RNA) where: Base-Base interactions energy: -367.940 where: short stacking energy: -162.022 Base-Backbone interact. energy: 0.019 local terms energy: -179.109298 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -498.881015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.881015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.881015 (E_RNA) where: Base-Base interactions energy: -350.992 where: short stacking energy: -141.926 Base-Backbone interact. energy: -0.558 local terms energy: -147.331855 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -34.974 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: 130 Temperature: 1.150000 Total energy: -472.418580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.418580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.418580 (E_RNA) where: Base-Base interactions energy: -327.358 where: short stacking energy: -145.005 Base-Backbone interact. energy: 3.378 local terms energy: -148.438015 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -449.659468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.659468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.659468 (E_RNA) where: Base-Base interactions energy: -323.763 where: short stacking energy: -141.600 Base-Backbone interact. energy: -0.292 local terms energy: -125.604320 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -29.321 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: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -348.922398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.922398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.922398 (E_RNA) where: Base-Base interactions energy: -216.880 where: short stacking energy: -124.986 Base-Backbone interact. energy: 0.729 local terms energy: -132.771373 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -27.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -246.721035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.721035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.721035 (E_RNA) where: Base-Base interactions energy: -127.817 where: short stacking energy: -76.678 Base-Backbone interact. energy: -0.511 local terms energy: -118.393049 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -15.171 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: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -185.795680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.795680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.795680 (E_RNA) where: Base-Base interactions energy: -81.579 where: short stacking energy: -58.205 Base-Backbone interact. energy: -0.797 local terms energy: -103.419977 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -6.578 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: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -610.814378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.814378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.814378 (E_RNA) where: Base-Base interactions energy: -420.858 where: short stacking energy: -174.048 Base-Backbone interact. energy: -1.304 local terms energy: -188.651934 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -591.583964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.583964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.583964 (E_RNA) where: Base-Base interactions energy: -397.872 where: short stacking energy: -178.679 Base-Backbone interact. energy: -0.130 local terms energy: -193.582036 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -38.213 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -49.244 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: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -568.986342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.986342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.986342 (E_RNA) where: Base-Base interactions energy: -395.191 where: short stacking energy: -180.308 Base-Backbone interact. energy: -0.252 local terms energy: -173.543373 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -56.537 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: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -500.367105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.367105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.367105 (E_RNA) where: Base-Base interactions energy: -336.027 where: short stacking energy: -136.106 Base-Backbone interact. energy: -0.755 local terms energy: -163.585243 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -34.702 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: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -525.303695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.303695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.303695 (E_RNA) where: Base-Base interactions energy: -360.385 where: short stacking energy: -150.881 Base-Backbone interact. energy: -0.166 local terms energy: -164.752708 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -451.313074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.313074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.313074 (E_RNA) where: Base-Base interactions energy: -292.090 where: short stacking energy: -121.373 Base-Backbone interact. energy: -0.786 local terms energy: -158.437049 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -37.287 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -453.966197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.966197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.966197 (E_RNA) where: Base-Base interactions energy: -306.037 where: short stacking energy: -133.972 Base-Backbone interact. energy: 0.807 local terms energy: -148.736658 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -31.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -335.042812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.042812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.042812 (E_RNA) where: Base-Base interactions energy: -214.275 where: short stacking energy: -105.815 Base-Backbone interact. energy: 0.926 local terms energy: -121.694224 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -21.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -161.220664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.220664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.220664 (E_RNA) where: Base-Base interactions energy: -70.975 where: short stacking energy: -51.754 Base-Backbone interact. energy: -0.473 local terms energy: -89.773563 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -3.502 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: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -201.295811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.295811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.295811 (E_RNA) where: Base-Base interactions energy: -115.661 where: short stacking energy: -58.168 Base-Backbone interact. energy: -0.411 local terms energy: -85.223992 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: 3.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -601.567486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.567486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.567486 (E_RNA) where: Base-Base interactions energy: -410.102 where: short stacking energy: -173.566 Base-Backbone interact. energy: -1.104 local terms energy: -190.361929 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -53.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -591.940406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.940406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.940406 (E_RNA) where: Base-Base interactions energy: -413.440 where: short stacking energy: -183.255 Base-Backbone interact. energy: 0.229 local terms energy: -178.729358 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -43.752 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -58.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -551.521632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.521632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.521632 (E_RNA) where: Base-Base interactions energy: -377.646 where: short stacking energy: -181.399 Base-Backbone interact. energy: -0.091 local terms energy: -173.785310 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -52.977 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: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -511.756870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.756870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.756870 (E_RNA) where: Base-Base interactions energy: -351.241 where: short stacking energy: -152.099 Base-Backbone interact. energy: -0.582 local terms energy: -159.934427 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -500.606695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.606695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.606695 (E_RNA) where: Base-Base interactions energy: -330.922 where: short stacking energy: -143.854 Base-Backbone interact. energy: -0.947 local terms energy: -168.737175 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -44.020 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: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -507.083365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.083365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.083365 (E_RNA) where: Base-Base interactions energy: -343.279 where: short stacking energy: -143.365 Base-Backbone interact. energy: -1.034 local terms energy: -162.770110 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -447.535767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.535767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.535767 (E_RNA) where: Base-Base interactions energy: -307.970 where: short stacking energy: -130.006 Base-Backbone interact. energy: -0.657 local terms energy: -138.909149 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -28.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -360.413328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.413328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.413328 (E_RNA) where: Base-Base interactions energy: -217.908 where: short stacking energy: -112.519 Base-Backbone interact. energy: -0.267 local terms energy: -142.238076 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -19.730 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: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -210.789403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.789403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.789403 (E_RNA) where: Base-Base interactions energy: -102.161 where: short stacking energy: -65.287 Base-Backbone interact. energy: -0.470 local terms energy: -108.158030 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -9.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -186.706821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.706821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.706821 (E_RNA) where: Base-Base interactions energy: -87.453 where: short stacking energy: -51.564 Base-Backbone interact. energy: -0.992 local terms energy: -98.261479 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: 1.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -599.356060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.356060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.356060 (E_RNA) where: Base-Base interactions energy: -416.185 where: short stacking energy: -171.034 Base-Backbone interact. energy: -0.303 local terms energy: -182.868081 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -599.260701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.260701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.260701 (E_RNA) where: Base-Base interactions energy: -414.376 where: short stacking energy: -184.107 Base-Backbone interact. energy: -0.247 local terms energy: -184.637648 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -54.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -557.391477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.391477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.391477 (E_RNA) where: Base-Base interactions energy: -374.119 where: short stacking energy: -174.249 Base-Backbone interact. energy: -1.592 local terms energy: -181.680973 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -513.171056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.171056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.171056 (E_RNA) where: Base-Base interactions energy: -353.043 where: short stacking energy: -140.220 Base-Backbone interact. energy: -1.053 local terms energy: -159.075121 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -28.048 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: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -526.243158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.243158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.243158 (E_RNA) where: Base-Base interactions energy: -355.137 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.463 local terms energy: -170.643412 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -526.500917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.500917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.500917 (E_RNA) where: Base-Base interactions energy: -360.996 where: short stacking energy: -149.123 Base-Backbone interact. energy: -0.454 local terms energy: -165.050946 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -37.194 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: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -436.459464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.459464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.459464 (E_RNA) where: Base-Base interactions energy: -305.623 where: short stacking energy: -127.520 Base-Backbone interact. energy: -0.739 local terms energy: -130.097460 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -29.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -353.262334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.262334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.262334 (E_RNA) where: Base-Base interactions energy: -233.707 where: short stacking energy: -106.393 Base-Backbone interact. energy: -1.322 local terms energy: -118.232952 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -21.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -192.686736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.686736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.686736 (E_RNA) where: Base-Base interactions energy: -87.210 where: short stacking energy: -49.806 Base-Backbone interact. energy: -0.425 local terms energy: -105.050973 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: 3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -172.317295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.317295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.317295 (E_RNA) where: Base-Base interactions energy: -74.200 where: short stacking energy: -37.258 Base-Backbone interact. energy: -0.817 local terms energy: -97.300881 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: 5.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -603.122620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.122620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.122620 (E_RNA) where: Base-Base interactions energy: -418.432 where: short stacking energy: -186.904 Base-Backbone interact. energy: -0.454 local terms energy: -184.236866 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -53.730 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: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -605.175450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.175450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.175450 (E_RNA) where: Base-Base interactions energy: -426.636 where: short stacking energy: -177.277 Base-Backbone interact. energy: -3.102 local terms energy: -175.436870 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -541.724822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.724822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.724822 (E_RNA) where: Base-Base interactions energy: -368.821 where: short stacking energy: -151.734 Base-Backbone interact. energy: -2.800 local terms energy: -170.103505 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -536.096057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.096057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.096057 (E_RNA) where: Base-Base interactions energy: -368.552 where: short stacking energy: -163.716 Base-Backbone interact. energy: 0.137 local terms energy: -167.681088 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -513.565129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.565129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.565129 (E_RNA) where: Base-Base interactions energy: -357.271 where: short stacking energy: -149.817 Base-Backbone interact. energy: -0.264 local terms energy: -156.030483 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -492.611787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.611787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.611787 (E_RNA) where: Base-Base interactions energy: -341.995 where: short stacking energy: -159.147 Base-Backbone interact. energy: -1.295 local terms energy: -149.321871 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -49.117 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: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -433.705645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.705645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.705645 (E_RNA) where: Base-Base interactions energy: -291.228 where: short stacking energy: -132.513 Base-Backbone interact. energy: -0.681 local terms energy: -141.796377 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -38.768 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: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -348.485816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.485816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.485816 (E_RNA) where: Base-Base interactions energy: -210.203 where: short stacking energy: -98.118 Base-Backbone interact. energy: -0.741 local terms energy: -137.541820 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -22.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -179.353847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.353847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.353847 (E_RNA) where: Base-Base interactions energy: -60.939 where: short stacking energy: -58.872 Base-Backbone interact. energy: -0.308 local terms energy: -118.106471 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -11.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -171.867836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.867836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.867836 (E_RNA) where: Base-Base interactions energy: -77.606 where: short stacking energy: -50.795 Base-Backbone interact. energy: -1.088 local terms energy: -93.173014 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: 0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -600.532689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.532689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.532689 (E_RNA) where: Base-Base interactions energy: -415.622 where: short stacking energy: -184.594 Base-Backbone interact. energy: -0.382 local terms energy: -184.528272 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -54.449 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: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -608.457040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.457040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.457040 (E_RNA) where: Base-Base interactions energy: -433.662 where: short stacking energy: -170.984 Base-Backbone interact. energy: -0.727 local terms energy: -174.068912 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -33.807 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -49.022 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: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -528.255672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.255672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.255672 (E_RNA) where: Base-Base interactions energy: -363.076 where: short stacking energy: -151.492 Base-Backbone interact. energy: -1.302 local terms energy: -163.877864 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -526.073254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.073254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.073254 (E_RNA) where: Base-Base interactions energy: -345.593 where: short stacking energy: -159.780 Base-Backbone interact. energy: -0.046 local terms energy: -180.434336 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -48.298 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: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -520.560384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.560384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.560384 (E_RNA) where: Base-Base interactions energy: -359.110 where: short stacking energy: -146.805 Base-Backbone interact. energy: -0.132 local terms energy: -161.318357 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -37.114 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: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -482.911872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.911872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.911872 (E_RNA) where: Base-Base interactions energy: -317.292 where: short stacking energy: -147.895 Base-Backbone interact. energy: 2.014 local terms energy: -167.633473 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -38.518 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -413.582957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.582957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.582957 (E_RNA) where: Base-Base interactions energy: -268.078 where: short stacking energy: -127.362 Base-Backbone interact. energy: 0.181 local terms energy: -145.686101 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -33.874 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: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -368.353751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.353751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.353751 (E_RNA) where: Base-Base interactions energy: -249.203 where: short stacking energy: -106.216 Base-Backbone interact. energy: -0.623 local terms energy: -118.527895 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -18.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -231.442246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.442246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.442246 (E_RNA) where: Base-Base interactions energy: -119.356 where: short stacking energy: -65.763 Base-Backbone interact. energy: 0.147 local terms energy: -112.233632 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -4.252 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: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -174.452039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.452039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.452039 (E_RNA) where: Base-Base interactions energy: -67.917 where: short stacking energy: -58.449 Base-Backbone interact. energy: -0.453 local terms energy: -106.082305 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: 2.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -624.320506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.320506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.320506 (E_RNA) where: Base-Base interactions energy: -438.157 where: short stacking energy: -182.905 Base-Backbone interact. energy: -1.440 local terms energy: -184.723288 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -28.061 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: 2, replica: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -603.842141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.842141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.842141 (E_RNA) where: Base-Base interactions energy: -415.575 where: short stacking energy: -186.157 Base-Backbone interact. energy: -0.205 local terms energy: -188.062006 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -53.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -532.746647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.746647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.746647 (E_RNA) where: Base-Base interactions energy: -368.607 where: short stacking energy: -159.707 Base-Backbone interact. energy: 0.957 local terms energy: -165.096674 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -515.294882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.294882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.294882 (E_RNA) where: Base-Base interactions energy: -347.741 where: short stacking energy: -156.199 Base-Backbone interact. energy: -1.469 local terms energy: -166.085007 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -493.848427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.848427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.848427 (E_RNA) where: Base-Base interactions energy: -337.121 where: short stacking energy: -150.713 Base-Backbone interact. energy: 1.294 local terms energy: -158.021571 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -511.659952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.659952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.659952 (E_RNA) where: Base-Base interactions energy: -365.780 where: short stacking energy: -154.504 Base-Backbone interact. energy: -0.195 local terms energy: -145.685156 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -17.360 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: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -383.760117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.760117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.760117 (E_RNA) where: Base-Base interactions energy: -235.546 where: short stacking energy: -115.345 Base-Backbone interact. energy: 1.224 local terms energy: -149.438291 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -28.983 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: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -429.677689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.677689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.677689 (E_RNA) where: Base-Base interactions energy: -299.619 where: short stacking energy: -128.708 Base-Backbone interact. energy: -0.260 local terms energy: -129.798257 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -214.527332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.527332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.527332 (E_RNA) where: Base-Base interactions energy: -112.613 where: short stacking energy: -64.487 Base-Backbone interact. energy: 1.021 local terms energy: -102.935877 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -6.050 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: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -158.075624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.075624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.075624 (E_RNA) where: Base-Base interactions energy: -55.442 where: short stacking energy: -34.177 Base-Backbone interact. energy: -0.803 local terms energy: -101.830794 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: 6.856 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: 137 Temperature: 0.900000 Total energy: -627.480840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.480840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.480840 (E_RNA) where: Base-Base interactions energy: -440.804 where: short stacking energy: -189.445 Base-Backbone interact. energy: -0.664 local terms energy: -186.012410 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -54.297 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: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -603.499023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.499023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.499023 (E_RNA) where: Base-Base interactions energy: -417.246 where: short stacking energy: -194.845 Base-Backbone interact. energy: -0.939 local terms energy: -185.313767 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -54.584 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: 137 Temperature: 1.000000 Total energy: -528.608385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.608385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.608385 (E_RNA) where: Base-Base interactions energy: -366.820 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.913 local terms energy: -160.874675 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -503.644678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.644678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.644678 (E_RNA) where: Base-Base interactions energy: -337.153 where: short stacking energy: -160.676 Base-Backbone interact. energy: -0.876 local terms energy: -165.616423 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -505.752773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.752773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.752773 (E_RNA) where: Base-Base interactions energy: -340.822 where: short stacking energy: -155.347 Base-Backbone interact. energy: -0.364 local terms energy: -164.566385 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -514.521086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.521086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.521086 (E_RNA) where: Base-Base interactions energy: -343.843 where: short stacking energy: -152.079 Base-Backbone interact. energy: -0.139 local terms energy: -170.538637 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -43.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -383.729679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.729679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.729679 (E_RNA) where: Base-Base interactions energy: -260.256 where: short stacking energy: -124.618 Base-Backbone interact. energy: -1.019 local terms energy: -122.455166 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -26.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -388.481532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.481532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.481532 (E_RNA) where: Base-Base interactions energy: -260.860 where: short stacking energy: -117.300 Base-Backbone interact. energy: -0.238 local terms energy: -127.383617 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -227.838000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.838000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.838000 (E_RNA) where: Base-Base interactions energy: -127.933 where: short stacking energy: -63.471 Base-Backbone interact. energy: -0.095 local terms energy: -99.809366 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: 3.070 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: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -205.438312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.438312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.438312 (E_RNA) where: Base-Base interactions energy: -79.466 where: short stacking energy: -58.423 Base-Backbone interact. energy: -1.199 local terms energy: -124.772573 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -12.866 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: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -619.610109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.610109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.610109 (E_RNA) where: Base-Base interactions energy: -434.652 where: short stacking energy: -185.568 Base-Backbone interact. energy: -0.585 local terms energy: -184.372662 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -27.202 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: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -611.136189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.136189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.136189 (E_RNA) where: Base-Base interactions energy: -405.530 where: short stacking energy: -184.796 Base-Backbone interact. energy: -0.464 local terms energy: -205.142194 where: bonds (distance) C4'-P energy: -38.638 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -54.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -528.418778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.418778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.418778 (E_RNA) where: Base-Base interactions energy: -377.559 where: short stacking energy: -153.337 Base-Backbone interact. energy: -0.925 local terms energy: -149.934654 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -34.504 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: 138 Temperature: 1.050000 Total energy: -488.625516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.625516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.625516 (E_RNA) where: Base-Base interactions energy: -343.744 where: short stacking energy: -148.822 Base-Backbone interact. energy: -1.730 local terms energy: -143.151842 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -30.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -524.202078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.202078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.202078 (E_RNA) where: Base-Base interactions energy: -353.728 where: short stacking energy: -157.038 Base-Backbone interact. energy: -1.270 local terms energy: -169.204516 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -508.793601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.793601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.793601 (E_RNA) where: Base-Base interactions energy: -356.984 where: short stacking energy: -151.086 Base-Backbone interact. energy: 0.097 local terms energy: -151.906978 where: bonds (distance) C4'-P energy: -32.617 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -421.415401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.415401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.415401 (E_RNA) where: Base-Base interactions energy: -272.396 where: short stacking energy: -122.803 Base-Backbone interact. energy: -0.210 local terms energy: -148.809547 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -17.655 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: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -369.403272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.403272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.403272 (E_RNA) where: Base-Base interactions energy: -245.845 where: short stacking energy: -101.437 Base-Backbone interact. energy: 0.518 local terms energy: -124.076429 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -18.459 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: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -249.903744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.903744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.903744 (E_RNA) where: Base-Base interactions energy: -148.670 where: short stacking energy: -87.083 Base-Backbone interact. energy: 0.856 local terms energy: -102.090265 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -7.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -201.033888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.033888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.033888 (E_RNA) where: Base-Base interactions energy: -105.395 where: short stacking energy: -68.734 Base-Backbone interact. energy: 1.126 local terms energy: -96.765316 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -7.017 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: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -614.277114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.277114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.277114 (E_RNA) where: Base-Base interactions energy: -426.139 where: short stacking energy: -179.636 Base-Backbone interact. energy: -2.040 local terms energy: -186.097556 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -610.976052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.976052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.976052 (E_RNA) where: Base-Base interactions energy: -417.494 where: short stacking energy: -192.308 Base-Backbone interact. energy: -0.004 local terms energy: -193.477791 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -53.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -511.310464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.310464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.310464 (E_RNA) where: Base-Base interactions energy: -364.209 where: short stacking energy: -157.616 Base-Backbone interact. energy: 1.759 local terms energy: -148.860601 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -38.037 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: 139 Temperature: 1.050000 Total energy: -491.200665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.200665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.200665 (E_RNA) where: Base-Base interactions energy: -338.731 where: short stacking energy: -144.455 Base-Backbone interact. energy: 1.572 local terms energy: -154.042137 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -22.967 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: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -489.900959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.900959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.900959 (E_RNA) where: Base-Base interactions energy: -346.512 where: short stacking energy: -146.124 Base-Backbone interact. energy: -0.308 local terms energy: -143.081406 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -501.418135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.418135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.418135 (E_RNA) where: Base-Base interactions energy: -349.804 where: short stacking energy: -145.115 Base-Backbone interact. energy: -0.683 local terms energy: -150.931903 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -415.870881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.870881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.870881 (E_RNA) where: Base-Base interactions energy: -267.738 where: short stacking energy: -115.422 Base-Backbone interact. energy: -0.349 local terms energy: -147.784701 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -26.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -356.508718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.508718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.508718 (E_RNA) where: Base-Base interactions energy: -227.999 where: short stacking energy: -100.769 Base-Backbone interact. energy: -0.410 local terms energy: -128.100082 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -226.818894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.818894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.818894 (E_RNA) where: Base-Base interactions energy: -121.170 where: short stacking energy: -64.471 Base-Backbone interact. energy: -0.030 local terms energy: -105.619247 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -6.737 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: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -223.529303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.529303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.529303 (E_RNA) where: Base-Base interactions energy: -112.429 where: short stacking energy: -61.810 Base-Backbone interact. energy: -0.887 local terms energy: -110.213956 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -2.130 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: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -614.161167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.161167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.161167 (E_RNA) where: Base-Base interactions energy: -429.467 where: short stacking energy: -194.715 Base-Backbone interact. energy: 0.435 local terms energy: -185.128483 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -38.673 flat angles P-C4'-P energy: -24.366 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: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -605.390750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.390750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.390750 (E_RNA) where: Base-Base interactions energy: -424.079 where: short stacking energy: -195.784 Base-Backbone interact. energy: 0.227 local terms energy: -181.538947 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -52.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -497.623967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.623967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.623967 (E_RNA) where: Base-Base interactions energy: -344.261 where: short stacking energy: -152.522 Base-Backbone interact. energy: -1.084 local terms energy: -152.278814 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -36.730 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: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -519.908879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.908879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.908879 (E_RNA) where: Base-Base interactions energy: -356.529 where: short stacking energy: -160.114 Base-Backbone interact. energy: -1.380 local terms energy: -162.000549 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -41.639 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: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -521.907254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.907254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.907254 (E_RNA) where: Base-Base interactions energy: -371.178 where: short stacking energy: -166.589 Base-Backbone interact. energy: -0.585 local terms energy: -150.144572 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -468.634620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.634620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.634620 (E_RNA) where: Base-Base interactions energy: -319.895 where: short stacking energy: -145.189 Base-Backbone interact. energy: -0.101 local terms energy: -148.637888 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -418.013780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.013780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.013780 (E_RNA) where: Base-Base interactions energy: -269.041 where: short stacking energy: -133.245 Base-Backbone interact. energy: 0.252 local terms energy: -149.224378 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -362.643425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.643425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.643425 (E_RNA) where: Base-Base interactions energy: -229.634 where: short stacking energy: -111.578 Base-Backbone interact. energy: -0.499 local terms energy: -132.509916 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -20.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -226.776888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.776888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.776888 (E_RNA) where: Base-Base interactions energy: -115.384 where: short stacking energy: -70.181 Base-Backbone interact. energy: -0.219 local terms energy: -111.173560 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -8.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -224.532765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.532765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.532765 (E_RNA) where: Base-Base interactions energy: -120.465 where: short stacking energy: -65.742 Base-Backbone interact. energy: -0.723 local terms energy: -103.345433 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -12.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -624.685355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.685355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.685355 (E_RNA) where: Base-Base interactions energy: -428.321 where: short stacking energy: -182.558 Base-Backbone interact. energy: -0.796 local terms energy: -195.568421 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -609.845934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.845934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.845934 (E_RNA) where: Base-Base interactions energy: -409.084 where: short stacking energy: -190.107 Base-Backbone interact. energy: -0.151 local terms energy: -200.610689 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -60.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -493.771519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.771519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.771519 (E_RNA) where: Base-Base interactions energy: -343.265 where: short stacking energy: -141.078 Base-Backbone interact. energy: -1.348 local terms energy: -149.158392 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -533.929905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.929905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.929905 (E_RNA) where: Base-Base interactions energy: -367.777 where: short stacking energy: -144.433 Base-Backbone interact. energy: 0.408 local terms energy: -166.560995 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -499.673015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.673015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.673015 (E_RNA) where: Base-Base interactions energy: -348.870 where: short stacking energy: -150.040 Base-Backbone interact. energy: -0.204 local terms energy: -150.598839 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -39.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -456.239188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.239188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.239188 (E_RNA) where: Base-Base interactions energy: -307.977 where: short stacking energy: -127.579 Base-Backbone interact. energy: -0.410 local terms energy: -147.851856 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -404.753361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.753361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.753361 (E_RNA) where: Base-Base interactions energy: -249.689 where: short stacking energy: -112.839 Base-Backbone interact. energy: -0.339 local terms energy: -154.725374 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -18.069 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: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -327.779544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.779544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.779544 (E_RNA) where: Base-Base interactions energy: -206.685 where: short stacking energy: -100.086 Base-Backbone interact. energy: -0.255 local terms energy: -120.839161 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -15.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -229.012844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.012844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.012844 (E_RNA) where: Base-Base interactions energy: -116.755 where: short stacking energy: -68.490 Base-Backbone interact. energy: -1.168 local terms energy: -111.089712 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: 1.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -215.741360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.741360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.741360 (E_RNA) where: Base-Base interactions energy: -114.767 where: short stacking energy: -67.277 Base-Backbone interact. energy: -1.335 local terms energy: -99.639461 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -601.664065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.664065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.664065 (E_RNA) where: Base-Base interactions energy: -408.355 where: short stacking energy: -187.532 Base-Backbone interact. energy: -0.079 local terms energy: -193.229870 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -54.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -608.147868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.147868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.147868 (E_RNA) where: Base-Base interactions energy: -422.510 where: short stacking energy: -170.562 Base-Backbone interact. energy: -2.796 local terms energy: -182.841767 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -37.769 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -49.823 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: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -548.033154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.033154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.033154 (E_RNA) where: Base-Base interactions energy: -373.824 where: short stacking energy: -164.158 Base-Backbone interact. energy: -1.069 local terms energy: -173.139986 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -484.695363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.695363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.695363 (E_RNA) where: Base-Base interactions energy: -342.882 where: short stacking energy: -149.869 Base-Backbone interact. energy: -1.000 local terms energy: -140.813792 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -492.863142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.863142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.863142 (E_RNA) where: Base-Base interactions energy: -321.971 where: short stacking energy: -150.658 Base-Backbone interact. energy: -0.627 local terms energy: -170.266033 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -46.956 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: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -454.494934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.494934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.494934 (E_RNA) where: Base-Base interactions energy: -307.831 where: short stacking energy: -122.140 Base-Backbone interact. energy: -1.216 local terms energy: -145.447904 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -30.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -435.969759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.969759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.969759 (E_RNA) where: Base-Base interactions energy: -286.864 where: short stacking energy: -134.910 Base-Backbone interact. energy: -0.529 local terms energy: -148.577381 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -39.279 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: 142 Temperature: 1.250000 Total energy: -328.279447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.279447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.279447 (E_RNA) where: Base-Base interactions energy: -205.138 where: short stacking energy: -103.852 Base-Backbone interact. energy: -0.409 local terms energy: -122.732671 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -20.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -260.235920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.235920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.235920 (E_RNA) where: Base-Base interactions energy: -127.554 where: short stacking energy: -71.525 Base-Backbone interact. energy: -0.739 local terms energy: -131.942471 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -17.709 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: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -201.171658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.171658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.171658 (E_RNA) where: Base-Base interactions energy: -115.627 where: short stacking energy: -69.718 Base-Backbone interact. energy: -0.631 local terms energy: -84.913744 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: 1.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -611.098449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.098449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.098449 (E_RNA) where: Base-Base interactions energy: -419.307 where: short stacking energy: -187.193 Base-Backbone interact. energy: -0.009 local terms energy: -191.781795 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -59.396 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: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -608.766518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.766518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.766518 (E_RNA) where: Base-Base interactions energy: -429.064 where: short stacking energy: -189.643 Base-Backbone interact. energy: -0.154 local terms energy: -179.548267 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -52.503 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: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -555.209782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.209782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.209782 (E_RNA) where: Base-Base interactions energy: -390.947 where: short stacking energy: -167.391 Base-Backbone interact. energy: 1.543 local terms energy: -165.805271 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -510.411458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.411458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.411458 (E_RNA) where: Base-Base interactions energy: -345.694 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.154 local terms energy: -164.563667 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -38.818 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -500.673971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.673971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.673971 (E_RNA) where: Base-Base interactions energy: -346.585 where: short stacking energy: -150.881 Base-Backbone interact. energy: -1.974 local terms energy: -152.114954 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -34.657 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: 143 Temperature: 1.150000 Total energy: -459.810856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.810856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.810856 (E_RNA) where: Base-Base interactions energy: -304.943 where: short stacking energy: -136.790 Base-Backbone interact. energy: 0.112 local terms energy: -154.980168 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -423.140449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.140449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.140449 (E_RNA) where: Base-Base interactions energy: -284.561 where: short stacking energy: -133.906 Base-Backbone interact. energy: -1.134 local terms energy: -137.446044 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -325.076400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.076400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.076400 (E_RNA) where: Base-Base interactions energy: -196.815 where: short stacking energy: -99.602 Base-Backbone interact. energy: -0.259 local terms energy: -128.002228 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -15.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -253.783634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.783634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.783634 (E_RNA) where: Base-Base interactions energy: -145.844 where: short stacking energy: -84.671 Base-Backbone interact. energy: 0.354 local terms energy: -108.293927 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -14.171 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: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -238.392609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.392609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.392609 (E_RNA) where: Base-Base interactions energy: -132.592 where: short stacking energy: -74.844 Base-Backbone interact. energy: 4.633 local terms energy: -110.433636 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -7.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -622.640015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.640015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.640015 (E_RNA) where: Base-Base interactions energy: -428.891 where: short stacking energy: -197.037 Base-Backbone interact. energy: -1.098 local terms energy: -192.650925 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -53.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -605.315297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.315297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.315297 (E_RNA) where: Base-Base interactions energy: -420.538 where: short stacking energy: -197.399 Base-Backbone interact. energy: -0.015 local terms energy: -184.762695 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -56.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -558.350775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.350775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.350775 (E_RNA) where: Base-Base interactions energy: -371.525 where: short stacking energy: -158.747 Base-Backbone interact. energy: -0.714 local terms energy: -186.112418 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -22.277 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: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -499.075839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.075839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.075839 (E_RNA) where: Base-Base interactions energy: -336.166 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.761 local terms energy: -162.148920 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -498.968299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.968299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.968299 (E_RNA) where: Base-Base interactions energy: -344.610 where: short stacking energy: -137.443 Base-Backbone interact. energy: -0.733 local terms energy: -153.626163 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -26.013 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: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -441.398217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.398217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.398217 (E_RNA) where: Base-Base interactions energy: -285.121 where: short stacking energy: -129.129 Base-Backbone interact. energy: -0.530 local terms energy: -155.747046 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -37.994 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: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -447.379113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.379113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.379113 (E_RNA) where: Base-Base interactions energy: -294.121 where: short stacking energy: -137.734 Base-Backbone interact. energy: -0.929 local terms energy: -152.329224 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -19.742 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: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -331.882962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.882962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.882962 (E_RNA) where: Base-Base interactions energy: -194.919 where: short stacking energy: -88.839 Base-Backbone interact. energy: -1.103 local terms energy: -135.861740 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -17.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -257.890802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.890802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.890802 (E_RNA) where: Base-Base interactions energy: -155.165 where: short stacking energy: -74.140 Base-Backbone interact. energy: -0.460 local terms energy: -102.265522 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -9.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -220.265449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.265449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.265449 (E_RNA) where: Base-Base interactions energy: -115.122 where: short stacking energy: -68.745 Base-Backbone interact. energy: -1.957 local terms energy: -103.186671 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -10.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -618.646263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.646263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.646263 (E_RNA) where: Base-Base interactions energy: -439.483 where: short stacking energy: -183.360 Base-Backbone interact. energy: -2.074 local terms energy: -177.088719 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -48.564 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: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -598.772340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.772340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.772340 (E_RNA) where: Base-Base interactions energy: -414.303 where: short stacking energy: -180.371 Base-Backbone interact. energy: -0.251 local terms energy: -184.218680 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -57.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -569.032244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.032244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.032244 (E_RNA) where: Base-Base interactions energy: -394.040 where: short stacking energy: -173.677 Base-Backbone interact. energy: -1.722 local terms energy: -173.269948 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -503.551929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.551929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.551929 (E_RNA) where: Base-Base interactions energy: -332.881 where: short stacking energy: -145.485 Base-Backbone interact. energy: -0.376 local terms energy: -170.295347 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -515.983329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.983329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.983329 (E_RNA) where: Base-Base interactions energy: -367.380 where: short stacking energy: -163.207 Base-Backbone interact. energy: -0.203 local terms energy: -148.400269 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -464.921252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.921252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.921252 (E_RNA) where: Base-Base interactions energy: -306.403 where: short stacking energy: -145.524 Base-Backbone interact. energy: -1.794 local terms energy: -156.724473 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -40.012 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: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -421.098001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.098001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.098001 (E_RNA) where: Base-Base interactions energy: -289.281 where: short stacking energy: -125.565 Base-Backbone interact. energy: 0.885 local terms energy: -132.701683 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -26.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -337.035409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.035409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.035409 (E_RNA) where: Base-Base interactions energy: -221.176 where: short stacking energy: -107.550 Base-Backbone interact. energy: -0.509 local terms energy: -115.350951 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -18.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -241.689936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.689936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.689936 (E_RNA) where: Base-Base interactions energy: -126.389 where: short stacking energy: -82.360 Base-Backbone interact. energy: 0.073 local terms energy: -115.373965 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -11.800 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: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -233.435685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.435685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.435685 (E_RNA) where: Base-Base interactions energy: -131.624 where: short stacking energy: -81.175 Base-Backbone interact. energy: 1.989 local terms energy: -103.800835 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -7.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -599.372569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.372569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.372569 (E_RNA) where: Base-Base interactions energy: -401.673 where: short stacking energy: -178.215 Base-Backbone interact. energy: -0.653 local terms energy: -197.047001 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -618.606022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.606022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.606022 (E_RNA) where: Base-Base interactions energy: -437.827 where: short stacking energy: -192.140 Base-Backbone interact. energy: -0.844 local terms energy: -179.934753 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -50.634 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: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -563.582525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.582525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.582525 (E_RNA) where: Base-Base interactions energy: -394.972 where: short stacking energy: -177.174 Base-Backbone interact. energy: -1.432 local terms energy: -167.178775 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -505.274641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.274641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.274641 (E_RNA) where: Base-Base interactions energy: -351.071 where: short stacking energy: -152.627 Base-Backbone interact. energy: -0.711 local terms energy: -153.492655 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -500.176738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.176738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.176738 (E_RNA) where: Base-Base interactions energy: -351.322 where: short stacking energy: -156.320 Base-Backbone interact. energy: 0.740 local terms energy: -149.594467 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -436.789800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.789800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.789800 (E_RNA) where: Base-Base interactions energy: -292.377 where: short stacking energy: -125.141 Base-Backbone interact. energy: -0.157 local terms energy: -144.256473 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -453.542724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.542724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.542724 (E_RNA) where: Base-Base interactions energy: -306.565 where: short stacking energy: -138.716 Base-Backbone interact. energy: -0.426 local terms energy: -146.551399 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -20.824 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: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -335.980214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.980214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.980214 (E_RNA) where: Base-Base interactions energy: -205.899 where: short stacking energy: -102.116 Base-Backbone interact. energy: 1.230 local terms energy: -131.312071 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -19.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -235.309140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.309140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.309140 (E_RNA) where: Base-Base interactions energy: -139.894 where: short stacking energy: -67.910 Base-Backbone interact. energy: -0.976 local terms energy: -94.439226 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -231.991062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.991062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.991062 (E_RNA) where: Base-Base interactions energy: -119.799 where: short stacking energy: -71.607 Base-Backbone interact. energy: -1.960 local terms energy: -110.232059 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -10.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -599.348625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.348625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.348625 (E_RNA) where: Base-Base interactions energy: -409.092 where: short stacking energy: -184.501 Base-Backbone interact. energy: -1.057 local terms energy: -189.199561 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -38.281 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -56.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -607.902938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.902938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.902938 (E_RNA) where: Base-Base interactions energy: -424.281 where: short stacking energy: -173.664 Base-Backbone interact. energy: -1.868 local terms energy: -181.753832 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -48.136 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: 147 Temperature: 1.000000 Total energy: -583.673433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.673433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.673433 (E_RNA) where: Base-Base interactions energy: -404.312 where: short stacking energy: -179.744 Base-Backbone interact. energy: -0.655 local terms energy: -178.706365 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -48.346 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: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -493.288225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.288225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.288225 (E_RNA) where: Base-Base interactions energy: -347.255 where: short stacking energy: -127.320 Base-Backbone interact. energy: -1.877 local terms energy: -144.155883 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -23.510 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: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -472.883611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.883611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.883611 (E_RNA) where: Base-Base interactions energy: -312.919 where: short stacking energy: -136.092 Base-Backbone interact. energy: -1.072 local terms energy: -158.892351 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -452.171546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.171546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.171546 (E_RNA) where: Base-Base interactions energy: -300.373 where: short stacking energy: -135.260 Base-Backbone interact. energy: -0.983 local terms energy: -150.814612 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -454.902796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.902796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.902796 (E_RNA) where: Base-Base interactions energy: -299.483 where: short stacking energy: -139.070 Base-Backbone interact. energy: 4.796 local terms energy: -160.215922 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -319.642353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.642353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.642353 (E_RNA) where: Base-Base interactions energy: -193.726 where: short stacking energy: -93.366 Base-Backbone interact. energy: -1.665 local terms energy: -124.251396 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -13.877 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: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -229.698039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.698039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.698039 (E_RNA) where: Base-Base interactions energy: -116.485 where: short stacking energy: -56.329 Base-Backbone interact. energy: -1.389 local terms energy: -111.824905 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -6.380 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: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -283.446090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.446090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.446090 (E_RNA) where: Base-Base interactions energy: -162.589 where: short stacking energy: -76.454 Base-Backbone interact. energy: -1.396 local terms energy: -119.462009 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -7.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -616.855850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.855850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.855850 (E_RNA) where: Base-Base interactions energy: -423.774 where: short stacking energy: -181.313 Base-Backbone interact. energy: 0.034 local terms energy: -193.115883 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -587.942981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.942981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.942981 (E_RNA) where: Base-Base interactions energy: -405.185 where: short stacking energy: -180.635 Base-Backbone interact. energy: -0.022 local terms energy: -182.736152 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -52.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -567.891384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.891384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.891384 (E_RNA) where: Base-Base interactions energy: -387.159 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.331 local terms energy: -180.401630 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -496.414644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.414644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.414644 (E_RNA) where: Base-Base interactions energy: -345.490 where: short stacking energy: -146.453 Base-Backbone interact. energy: -0.212 local terms energy: -150.712997 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -515.952286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.952286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.952286 (E_RNA) where: Base-Base interactions energy: -367.620 where: short stacking energy: -163.764 Base-Backbone interact. energy: -0.580 local terms energy: -147.752358 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -475.340613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.340613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.340613 (E_RNA) where: Base-Base interactions energy: -330.881 where: short stacking energy: -146.775 Base-Backbone interact. energy: 0.435 local terms energy: -144.895290 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -439.904151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.904151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.904151 (E_RNA) where: Base-Base interactions energy: -292.940 where: short stacking energy: -125.009 Base-Backbone interact. energy: -0.387 local terms energy: -146.577396 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -32.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -335.568930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.568930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.568930 (E_RNA) where: Base-Base interactions energy: -222.650 where: short stacking energy: -106.347 Base-Backbone interact. energy: 0.482 local terms energy: -113.400505 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -13.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -306.366063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.366063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.366063 (E_RNA) where: Base-Base interactions energy: -180.142 where: short stacking energy: -88.037 Base-Backbone interact. energy: 1.656 local terms energy: -127.879427 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -11.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -227.518310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.518310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.518310 (E_RNA) where: Base-Base interactions energy: -113.966 where: short stacking energy: -52.001 Base-Backbone interact. energy: -0.360 local terms energy: -113.192400 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -5.601 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: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -626.371395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.371395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.371395 (E_RNA) where: Base-Base interactions energy: -437.894 where: short stacking energy: -183.448 Base-Backbone interact. energy: -0.886 local terms energy: -187.591735 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -53.375 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: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -598.044524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.044524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.044524 (E_RNA) where: Base-Base interactions energy: -409.577 where: short stacking energy: -187.964 Base-Backbone interact. energy: -0.133 local terms energy: -188.334624 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -57.053 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: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -579.964161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.964161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.964161 (E_RNA) where: Base-Base interactions energy: -404.359 where: short stacking energy: -166.740 Base-Backbone interact. energy: 0.665 local terms energy: -176.270145 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -47.753 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: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -495.613602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.613602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.613602 (E_RNA) where: Base-Base interactions energy: -346.811 where: short stacking energy: -150.849 Base-Backbone interact. energy: -0.561 local terms energy: -148.241686 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -34.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -519.856669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.856669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.856669 (E_RNA) where: Base-Base interactions energy: -354.043 where: short stacking energy: -168.101 Base-Backbone interact. energy: -0.209 local terms energy: -165.604453 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -45.144 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: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -477.201814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.201814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.201814 (E_RNA) where: Base-Base interactions energy: -314.761 where: short stacking energy: -138.330 Base-Backbone interact. energy: -0.219 local terms energy: -162.221335 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -38.392 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: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -462.046650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.046650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.046650 (E_RNA) where: Base-Base interactions energy: -309.663 where: short stacking energy: -131.137 Base-Backbone interact. energy: -0.286 local terms energy: -152.096747 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -22.062 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: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -331.063497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.063497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.063497 (E_RNA) where: Base-Base interactions energy: -200.368 where: short stacking energy: -99.686 Base-Backbone interact. energy: -1.825 local terms energy: -128.870497 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -20.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -328.545228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.545228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.545228 (E_RNA) where: Base-Base interactions energy: -187.102 where: short stacking energy: -101.192 Base-Backbone interact. energy: 0.406 local terms energy: -141.849627 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -23.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -214.624888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.624888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.624888 (E_RNA) where: Base-Base interactions energy: -111.107 where: short stacking energy: -63.896 Base-Backbone interact. energy: 0.554 local terms energy: -104.071775 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -10.520 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: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -606.647871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.647871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.647871 (E_RNA) where: Base-Base interactions energy: -416.256 where: short stacking energy: -182.442 Base-Backbone interact. energy: -0.078 local terms energy: -190.313316 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -39.352 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -51.749 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: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -599.799733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.799733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.799733 (E_RNA) where: Base-Base interactions energy: -416.216 where: short stacking energy: -184.830 Base-Backbone interact. energy: -0.145 local terms energy: -183.438530 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -581.774158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.774158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.774158 (E_RNA) where: Base-Base interactions energy: -398.166 where: short stacking energy: -165.110 Base-Backbone interact. energy: -0.567 local terms energy: -183.041137 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -37.965 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -510.901934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.901934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.901934 (E_RNA) where: Base-Base interactions energy: -345.269 where: short stacking energy: -147.939 Base-Backbone interact. energy: -2.093 local terms energy: -163.540613 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -36.484 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: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -477.414311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.414311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.414311 (E_RNA) where: Base-Base interactions energy: -309.045 where: short stacking energy: -139.439 Base-Backbone interact. energy: -0.426 local terms energy: -167.942509 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -487.592140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.592140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.592140 (E_RNA) where: Base-Base interactions energy: -346.981 where: short stacking energy: -154.111 Base-Backbone interact. energy: -0.746 local terms energy: -139.865573 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -459.885430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.885430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.885430 (E_RNA) where: Base-Base interactions energy: -318.293 where: short stacking energy: -132.128 Base-Backbone interact. energy: -0.633 local terms energy: -140.959555 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -275.822378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.822378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.822378 (E_RNA) where: Base-Base interactions energy: -159.965 where: short stacking energy: -87.189 Base-Backbone interact. energy: 2.002 local terms energy: -117.859336 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -14.850 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: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -255.615344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.615344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.615344 (E_RNA) where: Base-Base interactions energy: -146.182 where: short stacking energy: -70.730 Base-Backbone interact. energy: 0.503 local terms energy: -109.936589 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -11.673 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: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -332.324072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.324072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.324072 (E_RNA) where: Base-Base interactions energy: -207.754 where: short stacking energy: -100.478 Base-Backbone interact. energy: -0.167 local terms energy: -124.403655 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -19.413 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: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -613.159750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.159750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.159750 (E_RNA) where: Base-Base interactions energy: -417.643 where: short stacking energy: -186.000 Base-Backbone interact. energy: -0.726 local terms energy: -194.790361 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -56.542 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: 151 Temperature: 0.950000 Total energy: -609.330796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.330796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.330796 (E_RNA) where: Base-Base interactions energy: -414.810 where: short stacking energy: -176.922 Base-Backbone interact. energy: -1.399 local terms energy: -193.121390 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -51.577 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: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -588.428761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.428761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.428761 (E_RNA) where: Base-Base interactions energy: -406.900 where: short stacking energy: -172.083 Base-Backbone interact. energy: -0.039 local terms energy: -181.489428 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -493.626000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.626000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.626000 (E_RNA) where: Base-Base interactions energy: -336.824 where: short stacking energy: -145.462 Base-Backbone interact. energy: 0.094 local terms energy: -156.895195 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -21.744 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: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -469.408369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.408369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.408369 (E_RNA) where: Base-Base interactions energy: -319.207 where: short stacking energy: -149.967 Base-Backbone interact. energy: -0.973 local terms energy: -149.228215 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -39.881 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: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -483.797612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.797612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.797612 (E_RNA) where: Base-Base interactions energy: -320.615 where: short stacking energy: -145.164 Base-Backbone interact. energy: 0.282 local terms energy: -163.464942 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -416.964745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.964745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.964745 (E_RNA) where: Base-Base interactions energy: -264.001 where: short stacking energy: -115.369 Base-Backbone interact. energy: -0.743 local terms energy: -152.220354 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -35.947 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -28.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -293.614584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.614584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.614584 (E_RNA) where: Base-Base interactions energy: -180.623 where: short stacking energy: -76.101 Base-Backbone interact. energy: -0.763 local terms energy: -112.228568 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -4.510 tors. eta vs tors. theta energy: -18.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -235.835819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.835819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.835819 (E_RNA) where: Base-Base interactions energy: -143.398 where: short stacking energy: -63.492 Base-Backbone interact. energy: -0.274 local terms energy: -92.164094 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -6.276 tors. eta vs tors. theta energy: -6.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -320.282966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.282966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.282966 (E_RNA) where: Base-Base interactions energy: -203.722 where: short stacking energy: -96.235 Base-Backbone interact. energy: -1.462 local terms energy: -115.098660 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -19.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -618.268221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.268221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.268221 (E_RNA) where: Base-Base interactions energy: -426.295 where: short stacking energy: -187.142 Base-Backbone interact. energy: -0.260 local terms energy: -191.713771 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -55.394 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: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -603.187589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.187589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.187589 (E_RNA) where: Base-Base interactions energy: -419.543 where: short stacking energy: -194.479 Base-Backbone interact. energy: -0.181 local terms energy: -183.463673 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -22.467 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: 152 Temperature: 1.000000 Total energy: -576.762426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.762426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.762426 (E_RNA) where: Base-Base interactions energy: -394.812 where: short stacking energy: -173.728 Base-Backbone interact. energy: -1.049 local terms energy: -180.901982 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -459.556388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.556388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.556388 (E_RNA) where: Base-Base interactions energy: -311.321 where: short stacking energy: -132.202 Base-Backbone interact. energy: 0.845 local terms energy: -149.080375 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -17.246 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: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -483.449929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.449929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.449929 (E_RNA) where: Base-Base interactions energy: -328.396 where: short stacking energy: -151.198 Base-Backbone interact. energy: -0.444 local terms energy: -154.609862 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -454.365107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.365107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.365107 (E_RNA) where: Base-Base interactions energy: -312.293 where: short stacking energy: -147.496 Base-Backbone interact. energy: -0.277 local terms energy: -141.794820 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -293.382889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.382889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.382889 (E_RNA) where: Base-Base interactions energy: -166.390 where: short stacking energy: -96.601 Base-Backbone interact. energy: -0.525 local terms energy: -126.468028 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -21.986 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: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -385.521626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.521626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.521626 (E_RNA) where: Base-Base interactions energy: -255.171 where: short stacking energy: -116.663 Base-Backbone interact. energy: 4.034 local terms energy: -134.385009 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -27.035 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: 152 Temperature: 1.300000 Total energy: -367.722728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.722728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.722728 (E_RNA) where: Base-Base interactions energy: -234.906 where: short stacking energy: -111.137 Base-Backbone interact. energy: 3.079 local terms energy: -135.895472 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -223.143760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.143760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.143760 (E_RNA) where: Base-Base interactions energy: -106.872 where: short stacking energy: -59.855 Base-Backbone interact. energy: -0.978 local terms energy: -115.293784 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -4.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -614.281561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.281561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.281561 (E_RNA) where: Base-Base interactions energy: -429.087 where: short stacking energy: -178.789 Base-Backbone interact. energy: -1.186 local terms energy: -184.008726 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -40.752 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -598.248153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.248153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.248153 (E_RNA) where: Base-Base interactions energy: -411.382 where: short stacking energy: -180.697 Base-Backbone interact. energy: -0.175 local terms energy: -186.691011 where: bonds (distance) C4'-P energy: -37.031 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -53.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -557.733262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.733262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.733262 (E_RNA) where: Base-Base interactions energy: -388.064 where: short stacking energy: -178.291 Base-Backbone interact. energy: -0.047 local terms energy: -169.622175 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -39.175 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -512.574396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.574396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.574396 (E_RNA) where: Base-Base interactions energy: -351.236 where: short stacking energy: -161.354 Base-Backbone interact. energy: 0.529 local terms energy: -161.867621 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -448.309289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.309289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.309289 (E_RNA) where: Base-Base interactions energy: -289.397 where: short stacking energy: -122.215 Base-Backbone interact. energy: -1.130 local terms energy: -157.782160 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -32.095 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: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -501.654405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.654405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.654405 (E_RNA) where: Base-Base interactions energy: -336.489 where: short stacking energy: -140.946 Base-Backbone interact. energy: 0.105 local terms energy: -165.270440 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -285.750544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.750544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.750544 (E_RNA) where: Base-Base interactions energy: -150.894 where: short stacking energy: -78.723 Base-Backbone interact. energy: -0.470 local terms energy: -134.386591 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -16.420 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: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -363.452873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.452873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.452873 (E_RNA) where: Base-Base interactions energy: -237.713 where: short stacking energy: -115.071 Base-Backbone interact. energy: 1.697 local terms energy: -127.436368 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -27.873 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: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -344.212846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.212846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.212846 (E_RNA) where: Base-Base interactions energy: -219.501 where: short stacking energy: -99.066 Base-Backbone interact. energy: 0.216 local terms energy: -124.927850 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -17.684 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: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -225.584213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.584213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.584213 (E_RNA) where: Base-Base interactions energy: -110.681 where: short stacking energy: -53.649 Base-Backbone interact. energy: -2.110 local terms energy: -112.793061 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -4.998 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: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -612.154029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.154029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.154029 (E_RNA) where: Base-Base interactions energy: -419.869 where: short stacking energy: -186.283 Base-Backbone interact. energy: -0.564 local terms energy: -191.721900 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -58.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -598.889538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.889538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.889538 (E_RNA) where: Base-Base interactions energy: -411.262 where: short stacking energy: -169.236 Base-Backbone interact. energy: -1.298 local terms energy: -186.329736 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -555.046828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.046828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.046828 (E_RNA) where: Base-Base interactions energy: -373.163 where: short stacking energy: -156.828 Base-Backbone interact. energy: -0.837 local terms energy: -181.047516 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -492.894344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.894344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.894344 (E_RNA) where: Base-Base interactions energy: -331.500 where: short stacking energy: -163.759 Base-Backbone interact. energy: -0.084 local terms energy: -161.310367 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -507.851325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.851325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.851325 (E_RNA) where: Base-Base interactions energy: -350.145 where: short stacking energy: -153.838 Base-Backbone interact. energy: -0.518 local terms energy: -157.187989 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -437.594711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.594711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.594711 (E_RNA) where: Base-Base interactions energy: -298.119 where: short stacking energy: -137.077 Base-Backbone interact. energy: -0.694 local terms energy: -138.782039 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -27.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -403.835059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.835059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.835059 (E_RNA) where: Base-Base interactions energy: -288.046 where: short stacking energy: -119.436 Base-Backbone interact. energy: -0.025 local terms energy: -115.763990 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -23.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -248.338046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.338046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.338046 (E_RNA) where: Base-Base interactions energy: -133.308 where: short stacking energy: -69.705 Base-Backbone interact. energy: -0.849 local terms energy: -114.181390 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -6.679 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: 154 Temperature: 1.300000 Total energy: -363.648732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.648732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.648732 (E_RNA) where: Base-Base interactions energy: -225.675 where: short stacking energy: -101.397 Base-Backbone interact. energy: -0.954 local terms energy: -137.019453 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -16.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -220.581277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.581277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.581277 (E_RNA) where: Base-Base interactions energy: -122.655 where: short stacking energy: -65.272 Base-Backbone interact. energy: -0.395 local terms energy: -97.531448 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: 2.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -614.562169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.562169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.562169 (E_RNA) where: Base-Base interactions energy: -420.728 where: short stacking energy: -189.411 Base-Backbone interact. energy: -0.044 local terms energy: -193.790601 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -55.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -604.983197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.983197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.983197 (E_RNA) where: Base-Base interactions energy: -427.142 where: short stacking energy: -183.001 Base-Backbone interact. energy: -0.242 local terms energy: -177.598821 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -562.778601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.778601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.778601 (E_RNA) where: Base-Base interactions energy: -395.305 where: short stacking energy: -169.621 Base-Backbone interact. energy: -0.019 local terms energy: -167.453728 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -26.839 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: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -526.075653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.075653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.075653 (E_RNA) where: Base-Base interactions energy: -368.961 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.268 local terms energy: -156.846582 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -484.224706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.224706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.224706 (E_RNA) where: Base-Base interactions energy: -347.431 where: short stacking energy: -156.427 Base-Backbone interact. energy: -0.224 local terms energy: -136.569092 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -415.482611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.482611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.482611 (E_RNA) where: Base-Base interactions energy: -283.553 where: short stacking energy: -118.610 Base-Backbone interact. energy: -1.105 local terms energy: -130.824551 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -21.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -414.707791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.707791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.707791 (E_RNA) where: Base-Base interactions energy: -263.610 where: short stacking energy: -141.390 Base-Backbone interact. energy: 0.977 local terms energy: -152.074417 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -355.751567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.751567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.751567 (E_RNA) where: Base-Base interactions energy: -228.762 where: short stacking energy: -104.966 Base-Backbone interact. energy: -0.705 local terms energy: -126.285414 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -235.779363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.779363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.779363 (E_RNA) where: Base-Base interactions energy: -129.156 where: short stacking energy: -72.168 Base-Backbone interact. energy: -0.602 local terms energy: -106.020476 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -8.718 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: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -212.560046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.560046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.560046 (E_RNA) where: Base-Base interactions energy: -119.472 where: short stacking energy: -60.796 Base-Backbone interact. energy: -1.041 local terms energy: -92.047495 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -38.980 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: 5.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -626.048025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.048025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.048025 (E_RNA) where: Base-Base interactions energy: -435.640 where: short stacking energy: -181.966 Base-Backbone interact. energy: -1.157 local terms energy: -189.251797 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -610.568397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.568397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.568397 (E_RNA) where: Base-Base interactions energy: -427.129 where: short stacking energy: -190.319 Base-Backbone interact. energy: -0.078 local terms energy: -183.361209 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -56.654 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: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -577.705579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.705579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.705579 (E_RNA) where: Base-Base interactions energy: -400.381 where: short stacking energy: -179.471 Base-Backbone interact. energy: -1.154 local terms energy: -176.169976 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -24.113 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: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -510.395559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.395559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.395559 (E_RNA) where: Base-Base interactions energy: -348.153 where: short stacking energy: -162.088 Base-Backbone interact. energy: -0.252 local terms energy: -161.990572 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -43.610 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: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -485.385183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.385183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.385183 (E_RNA) where: Base-Base interactions energy: -326.841 where: short stacking energy: -149.209 Base-Backbone interact. energy: 0.450 local terms energy: -158.994059 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -42.047 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: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -435.860184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.860184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.860184 (E_RNA) where: Base-Base interactions energy: -290.574 where: short stacking energy: -131.475 Base-Backbone interact. energy: -1.301 local terms energy: -143.984817 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -25.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -371.825194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.825194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.825194 (E_RNA) where: Base-Base interactions energy: -235.781 where: short stacking energy: -109.874 Base-Backbone interact. energy: -1.736 local terms energy: -134.308354 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -25.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -339.989107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.989107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.989107 (E_RNA) where: Base-Base interactions energy: -207.120 where: short stacking energy: -101.057 Base-Backbone interact. energy: -0.534 local terms energy: -132.334516 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -20.663 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: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -225.628852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.628852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.628852 (E_RNA) where: Base-Base interactions energy: -121.750 where: short stacking energy: -67.589 Base-Backbone interact. energy: -0.254 local terms energy: -103.625138 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -1.179 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: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -221.609034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.609034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.609034 (E_RNA) where: Base-Base interactions energy: -128.862 where: short stacking energy: -58.912 Base-Backbone interact. energy: -0.552 local terms energy: -92.194442 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: 1.640 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: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -620.352270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.352270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.352270 (E_RNA) where: Base-Base interactions energy: -429.224 where: short stacking energy: -188.405 Base-Backbone interact. energy: 1.142 local terms energy: -192.269599 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -54.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -602.736491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.736491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.736491 (E_RNA) where: Base-Base interactions energy: -410.482 where: short stacking energy: -183.548 Base-Backbone interact. energy: -0.200 local terms energy: -192.053649 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -53.762 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: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -567.146540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.146540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.146540 (E_RNA) where: Base-Base interactions energy: -400.664 where: short stacking energy: -173.372 Base-Backbone interact. energy: -0.517 local terms energy: -165.965097 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -43.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -511.381946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.381946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.381946 (E_RNA) where: Base-Base interactions energy: -352.518 where: short stacking energy: -161.926 Base-Backbone interact. energy: -1.242 local terms energy: -157.621634 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -39.627 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: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -495.427196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.427196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.427196 (E_RNA) where: Base-Base interactions energy: -331.167 where: short stacking energy: -146.587 Base-Backbone interact. energy: -0.218 local terms energy: -164.042271 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -440.475769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.475769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.475769 (E_RNA) where: Base-Base interactions energy: -287.224 where: short stacking energy: -129.615 Base-Backbone interact. energy: -1.198 local terms energy: -152.053038 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -387.043397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.043397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.043397 (E_RNA) where: Base-Base interactions energy: -237.412 where: short stacking energy: -113.793 Base-Backbone interact. energy: 5.199 local terms energy: -154.829944 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -20.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -329.253522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.253522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.253522 (E_RNA) where: Base-Base interactions energy: -207.961 where: short stacking energy: -108.482 Base-Backbone interact. energy: 1.978 local terms energy: -123.270862 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -226.508644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.508644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.508644 (E_RNA) where: Base-Base interactions energy: -113.242 where: short stacking energy: -58.547 Base-Backbone interact. energy: 0.126 local terms energy: -113.392447 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -11.041 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: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -246.224276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.224276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.224276 (E_RNA) where: Base-Base interactions energy: -139.125 where: short stacking energy: -72.472 Base-Backbone interact. energy: 0.707 local terms energy: -107.805915 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -6.886 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: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -616.816973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.816973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.816973 (E_RNA) where: Base-Base interactions energy: -423.948 where: short stacking energy: -181.721 Base-Backbone interact. energy: -0.298 local terms energy: -192.571064 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -25.938 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: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -607.799626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.799626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.799626 (E_RNA) where: Base-Base interactions energy: -420.991 where: short stacking energy: -175.389 Base-Backbone interact. energy: -1.387 local terms energy: -185.421458 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -37.278 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -53.859 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: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -563.951224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.951224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.951224 (E_RNA) where: Base-Base interactions energy: -389.686 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.237 local terms energy: -174.028648 where: bonds (distance) C4'-P energy: -35.292 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -536.980402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.980402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.980402 (E_RNA) where: Base-Base interactions energy: -377.008 where: short stacking energy: -164.143 Base-Backbone interact. energy: 0.248 local terms energy: -160.220791 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -20.332 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: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -477.830546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.830546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.830546 (E_RNA) where: Base-Base interactions energy: -317.885 where: short stacking energy: -132.300 Base-Backbone interact. energy: 1.071 local terms energy: -161.016449 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -432.739438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.739438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.739438 (E_RNA) where: Base-Base interactions energy: -287.968 where: short stacking energy: -108.967 Base-Backbone interact. energy: -2.013 local terms energy: -142.758744 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -20.104 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: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -345.709928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.709928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.709928 (E_RNA) where: Base-Base interactions energy: -209.429 where: short stacking energy: -97.318 Base-Backbone interact. energy: -0.567 local terms energy: -135.714029 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -17.702 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: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -358.721926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.721926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.721926 (E_RNA) where: Base-Base interactions energy: -238.470 where: short stacking energy: -114.813 Base-Backbone interact. energy: -0.413 local terms energy: -119.839764 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -24.930 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: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -232.903447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.903447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.903447 (E_RNA) where: Base-Base interactions energy: -130.842 where: short stacking energy: -65.759 Base-Backbone interact. energy: -0.338 local terms energy: -101.723899 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -2.611 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: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -209.392466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.392466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.392466 (E_RNA) where: Base-Base interactions energy: -119.616 where: short stacking energy: -59.009 Base-Backbone interact. energy: 1.709 local terms energy: -91.485267 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: 0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -610.177285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.177285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.177285 (E_RNA) where: Base-Base interactions energy: -432.867 where: short stacking energy: -193.763 Base-Backbone interact. energy: -0.114 local terms energy: -177.195942 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -52.516 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: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -593.487248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.487248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.487248 (E_RNA) where: Base-Base interactions energy: -404.211 where: short stacking energy: -164.369 Base-Backbone interact. energy: -1.192 local terms energy: -188.084401 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -40.237 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -26.793 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: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -551.535948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.535948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.535948 (E_RNA) where: Base-Base interactions energy: -378.788 where: short stacking energy: -165.532 Base-Backbone interact. energy: 1.651 local terms energy: -174.398315 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -45.761 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: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -544.454327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.454327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.454327 (E_RNA) where: Base-Base interactions energy: -377.455 where: short stacking energy: -174.224 Base-Backbone interact. energy: -0.093 local terms energy: -166.906365 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -50.408 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: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -492.213722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.213722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.213722 (E_RNA) where: Base-Base interactions energy: -339.349 where: short stacking energy: -145.217 Base-Backbone interact. energy: -0.282 local terms energy: -152.583194 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -20.727 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: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -439.682465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.682465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.682465 (E_RNA) where: Base-Base interactions energy: -295.947 where: short stacking energy: -136.058 Base-Backbone interact. energy: 1.891 local terms energy: -145.626368 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -386.994763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.994763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.994763 (E_RNA) where: Base-Base interactions energy: -234.026 where: short stacking energy: -118.795 Base-Backbone interact. energy: -0.882 local terms energy: -152.086890 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -356.558933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.558933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.558933 (E_RNA) where: Base-Base interactions energy: -238.308 where: short stacking energy: -106.295 Base-Backbone interact. energy: 0.179 local terms energy: -118.430511 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -18.186 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: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -235.686825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.686825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.686825 (E_RNA) where: Base-Base interactions energy: -122.912 where: short stacking energy: -71.461 Base-Backbone interact. energy: -0.333 local terms energy: -112.442372 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -9.868 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: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -200.894138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.894138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.894138 (E_RNA) where: Base-Base interactions energy: -108.803 where: short stacking energy: -61.429 Base-Backbone interact. energy: 2.223 local terms energy: -94.313781 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -617.160752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.160752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.160752 (E_RNA) where: Base-Base interactions energy: -430.373 where: short stacking energy: -191.345 Base-Backbone interact. energy: -0.323 local terms energy: -186.464801 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -53.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -587.209267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.209267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.209267 (E_RNA) where: Base-Base interactions energy: -410.699 where: short stacking energy: -170.670 Base-Backbone interact. energy: -2.198 local terms energy: -174.311991 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -28.767 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: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -554.155744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.155744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.155744 (E_RNA) where: Base-Base interactions energy: -382.798 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.974 local terms energy: -170.383601 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -548.582006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.582006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.582006 (E_RNA) where: Base-Base interactions energy: -386.940 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.986 local terms energy: -160.656295 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -476.511747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.511747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.511747 (E_RNA) where: Base-Base interactions energy: -311.683 where: short stacking energy: -134.513 Base-Backbone interact. energy: -0.869 local terms energy: -163.959831 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -37.950 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: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -438.093272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.093272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.093272 (E_RNA) where: Base-Base interactions energy: -286.709 where: short stacking energy: -137.116 Base-Backbone interact. energy: -0.714 local terms energy: -150.671089 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -389.401044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.401044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.401044 (E_RNA) where: Base-Base interactions energy: -245.134 where: short stacking energy: -125.626 Base-Backbone interact. energy: -0.382 local terms energy: -143.885398 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -25.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -356.685335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.685335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.685335 (E_RNA) where: Base-Base interactions energy: -222.459 where: short stacking energy: -99.638 Base-Backbone interact. energy: -0.590 local terms energy: -133.637123 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -20.010 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: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -181.914355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.914355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.914355 (E_RNA) where: Base-Base interactions energy: -77.195 where: short stacking energy: -74.610 Base-Backbone interact. energy: -0.531 local terms energy: -104.188130 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -6.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -156.153633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.153633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.153633 (E_RNA) where: Base-Base interactions energy: -54.122 where: short stacking energy: -38.917 Base-Backbone interact. energy: -1.059 local terms energy: -100.972984 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -33.952 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -17.758 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: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -613.711827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.711827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.711827 (E_RNA) where: Base-Base interactions energy: -425.945 where: short stacking energy: -200.087 Base-Backbone interact. energy: -0.090 local terms energy: -187.676772 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -597.273616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.273616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.273616 (E_RNA) where: Base-Base interactions energy: -420.607 where: short stacking energy: -178.953 Base-Backbone interact. energy: -0.880 local terms energy: -175.786728 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -548.568064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.568064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.568064 (E_RNA) where: Base-Base interactions energy: -392.652 where: short stacking energy: -169.388 Base-Backbone interact. energy: -1.138 local terms energy: -154.778696 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -551.574625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.574625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.574625 (E_RNA) where: Base-Base interactions energy: -384.416 where: short stacking energy: -172.405 Base-Backbone interact. energy: -1.083 local terms energy: -166.074993 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -495.941308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.941308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.941308 (E_RNA) where: Base-Base interactions energy: -332.961 where: short stacking energy: -157.465 Base-Backbone interact. energy: 1.332 local terms energy: -164.312088 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -42.476 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: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -432.531202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.531202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.531202 (E_RNA) where: Base-Base interactions energy: -282.756 where: short stacking energy: -114.014 Base-Backbone interact. energy: -0.739 local terms energy: -149.036142 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -369.124569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.124569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.124569 (E_RNA) where: Base-Base interactions energy: -232.008 where: short stacking energy: -108.099 Base-Backbone interact. energy: -0.968 local terms energy: -136.148575 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -353.704179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.704179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.704179 (E_RNA) where: Base-Base interactions energy: -214.359 where: short stacking energy: -92.813 Base-Backbone interact. energy: -1.129 local terms energy: -138.216180 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -18.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -177.853570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.853570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.853570 (E_RNA) where: Base-Base interactions energy: -91.974 where: short stacking energy: -60.444 Base-Backbone interact. energy: -0.981 local terms energy: -84.898742 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: 5.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -161.138153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.138153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.138153 (E_RNA) where: Base-Base interactions energy: -63.863 where: short stacking energy: -40.967 Base-Backbone interact. energy: -1.521 local terms energy: -95.753822 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: 7.951 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: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -627.744891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.744891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.744891 (E_RNA) where: Base-Base interactions energy: -431.828 where: short stacking energy: -185.470 Base-Backbone interact. energy: -0.025 local terms energy: -195.891191 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -54.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -605.749420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.749420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.749420 (E_RNA) where: Base-Base interactions energy: -414.569 where: short stacking energy: -185.426 Base-Backbone interact. energy: 0.343 local terms energy: -191.523510 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -55.413 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: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -556.701530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.701530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.701530 (E_RNA) where: Base-Base interactions energy: -393.914 where: short stacking energy: -171.140 Base-Backbone interact. energy: -0.891 local terms energy: -161.896351 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -523.031096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.031096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.031096 (E_RNA) where: Base-Base interactions energy: -356.474 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.745 local terms energy: -165.811808 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -492.176366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.176366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.176366 (E_RNA) where: Base-Base interactions energy: -323.217 where: short stacking energy: -155.870 Base-Backbone interact. energy: -0.624 local terms energy: -168.334799 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -44.150 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: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -443.375710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.375710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.375710 (E_RNA) where: Base-Base interactions energy: -296.357 where: short stacking energy: -122.405 Base-Backbone interact. energy: -0.954 local terms energy: -146.063929 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -24.356 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: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -392.465191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.465191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.465191 (E_RNA) where: Base-Base interactions energy: -257.853 where: short stacking energy: -122.876 Base-Backbone interact. energy: -1.020 local terms energy: -133.592466 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -14.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -366.082431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.082431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.082431 (E_RNA) where: Base-Base interactions energy: -237.832 where: short stacking energy: -109.285 Base-Backbone interact. energy: -0.711 local terms energy: -127.539408 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -16.274 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: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -282.728674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.728674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.728674 (E_RNA) where: Base-Base interactions energy: -163.316 where: short stacking energy: -86.378 Base-Backbone interact. energy: -0.831 local terms energy: -118.581745 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -16.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -178.452756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.452756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.452756 (E_RNA) where: Base-Base interactions energy: -62.886 where: short stacking energy: -62.061 Base-Backbone interact. energy: -0.143 local terms energy: -115.423383 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -10.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -628.069009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.069009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.069009 (E_RNA) where: Base-Base interactions energy: -436.188 where: short stacking energy: -195.260 Base-Backbone interact. energy: -0.965 local terms energy: -190.916590 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -54.692 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: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -563.098037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.098037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.098037 (E_RNA) where: Base-Base interactions energy: -399.313 where: short stacking energy: -161.496 Base-Backbone interact. energy: -1.040 local terms energy: -162.745186 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -36.460 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: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -593.293601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.293601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.293601 (E_RNA) where: Base-Base interactions energy: -415.307 where: short stacking energy: -182.470 Base-Backbone interact. energy: -0.052 local terms energy: -177.933767 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -52.924 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: 163 Temperature: 1.050000 Total energy: -527.004132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.004132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.004132 (E_RNA) where: Base-Base interactions energy: -359.340 where: short stacking energy: -160.803 Base-Backbone interact. energy: -2.359 local terms energy: -165.305339 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -478.079734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.079734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.079734 (E_RNA) where: Base-Base interactions energy: -321.180 where: short stacking energy: -140.210 Base-Backbone interact. energy: -0.593 local terms energy: -156.307209 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -417.375725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.375725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.375725 (E_RNA) where: Base-Base interactions energy: -288.456 where: short stacking energy: -118.480 Base-Backbone interact. energy: -0.321 local terms energy: -128.598108 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -26.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -354.191700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.191700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.191700 (E_RNA) where: Base-Base interactions energy: -222.612 where: short stacking energy: -116.042 Base-Backbone interact. energy: -0.207 local terms energy: -131.373143 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -362.046948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.046948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.046948 (E_RNA) where: Base-Base interactions energy: -228.591 where: short stacking energy: -101.051 Base-Backbone interact. energy: 0.611 local terms energy: -134.066841 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -16.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -309.944256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.944256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.944256 (E_RNA) where: Base-Base interactions energy: -195.088 where: short stacking energy: -82.151 Base-Backbone interact. energy: -0.923 local terms energy: -113.932733 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -6.249 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: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -176.355189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.355189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.355189 (E_RNA) where: Base-Base interactions energy: -94.610 where: short stacking energy: -50.482 Base-Backbone interact. energy: -1.685 local terms energy: -80.060008 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -2.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -628.021857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.021857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.021857 (E_RNA) where: Base-Base interactions energy: -429.963 where: short stacking energy: -187.133 Base-Backbone interact. energy: -0.354 local terms energy: -197.704776 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -52.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -578.252160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.252160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.252160 (E_RNA) where: Base-Base interactions energy: -387.841 where: short stacking energy: -173.118 Base-Backbone interact. energy: -0.089 local terms energy: -190.322265 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -593.963502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.963502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.963502 (E_RNA) where: Base-Base interactions energy: -406.422 where: short stacking energy: -186.076 Base-Backbone interact. energy: 0.816 local terms energy: -188.358066 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -54.950 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: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -514.496292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.496292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.496292 (E_RNA) where: Base-Base interactions energy: -341.006 where: short stacking energy: -152.766 Base-Backbone interact. energy: -0.904 local terms energy: -172.586364 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -532.585975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.585975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.585975 (E_RNA) where: Base-Base interactions energy: -361.217 where: short stacking energy: -171.596 Base-Backbone interact. energy: -0.726 local terms energy: -170.642616 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -430.045663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.045663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.045663 (E_RNA) where: Base-Base interactions energy: -295.008 where: short stacking energy: -122.910 Base-Backbone interact. energy: -0.886 local terms energy: -134.151356 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -28.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -339.638305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.638305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.638305 (E_RNA) where: Base-Base interactions energy: -210.723 where: short stacking energy: -94.100 Base-Backbone interact. energy: -1.053 local terms energy: -127.862569 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -14.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -382.553033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.553033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.553033 (E_RNA) where: Base-Base interactions energy: -253.707 where: short stacking energy: -104.391 Base-Backbone interact. energy: 0.981 local terms energy: -129.827935 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -20.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -326.958490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.958490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.958490 (E_RNA) where: Base-Base interactions energy: -203.525 where: short stacking energy: -96.765 Base-Backbone interact. energy: -0.656 local terms energy: -122.777671 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -18.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -156.606127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.606127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.606127 (E_RNA) where: Base-Base interactions energy: -48.919 where: short stacking energy: -37.867 Base-Backbone interact. energy: -1.630 local terms energy: -106.057103 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: 3.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -628.075717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.075717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.075717 (E_RNA) where: Base-Base interactions energy: -433.682 where: short stacking energy: -187.200 Base-Backbone interact. energy: -0.408 local terms energy: -193.986255 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -55.405 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: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -591.391464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.391464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.391464 (E_RNA) where: Base-Base interactions energy: -414.581 where: short stacking energy: -192.821 Base-Backbone interact. energy: -0.304 local terms energy: -176.506853 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -27.313 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: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -581.788749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.788749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.788749 (E_RNA) where: Base-Base interactions energy: -398.246 where: short stacking energy: -182.732 Base-Backbone interact. energy: -0.106 local terms energy: -183.437326 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -54.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -517.208229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.208229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.208229 (E_RNA) where: Base-Base interactions energy: -338.567 where: short stacking energy: -151.851 Base-Backbone interact. energy: -0.268 local terms energy: -178.373145 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -40.020 flat angles C4'-P-C4' energy: -39.130 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -40.603 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: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -497.327083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.327083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.327083 (E_RNA) where: Base-Base interactions energy: -340.862 where: short stacking energy: -150.637 Base-Backbone interact. energy: -0.331 local terms energy: -156.134261 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -43.004 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: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -463.509040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.509040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.509040 (E_RNA) where: Base-Base interactions energy: -317.931 where: short stacking energy: -130.204 Base-Backbone interact. energy: -1.131 local terms energy: -144.446475 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -371.294594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.294594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.294594 (E_RNA) where: Base-Base interactions energy: -235.262 where: short stacking energy: -132.620 Base-Backbone interact. energy: -0.841 local terms energy: -135.191220 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -22.607 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: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -377.279835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.279835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.279835 (E_RNA) where: Base-Base interactions energy: -243.210 where: short stacking energy: -108.175 Base-Backbone interact. energy: -0.157 local terms energy: -133.913001 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -281.885400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.885400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.885400 (E_RNA) where: Base-Base interactions energy: -157.231 where: short stacking energy: -75.841 Base-Backbone interact. energy: -0.516 local terms energy: -124.137991 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -12.852 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: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -170.780132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.780132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.780132 (E_RNA) where: Base-Base interactions energy: -67.964 where: short stacking energy: -51.781 Base-Backbone interact. energy: -0.677 local terms energy: -102.139213 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: 2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -621.732920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.732920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.732920 (E_RNA) where: Base-Base interactions energy: -435.133 where: short stacking energy: -192.980 Base-Backbone interact. energy: -1.239 local terms energy: -185.360661 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -52.326 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: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -576.940586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.940586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.940586 (E_RNA) where: Base-Base interactions energy: -407.590 where: short stacking energy: -179.566 Base-Backbone interact. energy: -1.157 local terms energy: -168.194073 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -589.725378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.725378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.725378 (E_RNA) where: Base-Base interactions energy: -406.036 where: short stacking energy: -176.745 Base-Backbone interact. energy: -0.405 local terms energy: -183.284001 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -53.860 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: 166 Temperature: 1.050000 Total energy: -519.587261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.587261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.587261 (E_RNA) where: Base-Base interactions energy: -346.512 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.832 local terms energy: -172.243916 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -506.363425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.363425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.363425 (E_RNA) where: Base-Base interactions energy: -340.029 where: short stacking energy: -159.084 Base-Backbone interact. energy: -0.070 local terms energy: -166.264279 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -43.813 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: 166 Temperature: 1.150000 Total energy: -400.397106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.397106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.397106 (E_RNA) where: Base-Base interactions energy: -265.136 where: short stacking energy: -107.723 Base-Backbone interact. energy: -1.274 local terms energy: -133.986303 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -23.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -396.695594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.695594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.695594 (E_RNA) where: Base-Base interactions energy: -252.344 where: short stacking energy: -123.128 Base-Backbone interact. energy: 1.006 local terms energy: -145.357815 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -370.913726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.913726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.913726 (E_RNA) where: Base-Base interactions energy: -237.631 where: short stacking energy: -106.497 Base-Backbone interact. energy: -0.224 local terms energy: -133.058450 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -27.186 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: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -247.677037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.677037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.677037 (E_RNA) where: Base-Base interactions energy: -120.930 where: short stacking energy: -74.598 Base-Backbone interact. energy: -0.897 local terms energy: -125.849838 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -12.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -163.156281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.156281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.156281 (E_RNA) where: Base-Base interactions energy: -68.145 where: short stacking energy: -57.643 Base-Backbone interact. energy: -1.001 local terms energy: -94.010298 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -8.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -603.992551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.992551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.992551 (E_RNA) where: Base-Base interactions energy: -425.070 where: short stacking energy: -181.998 Base-Backbone interact. energy: -0.354 local terms energy: -178.568503 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -595.274167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.274167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.274167 (E_RNA) where: Base-Base interactions energy: -409.697 where: short stacking energy: -179.879 Base-Backbone interact. energy: -0.291 local terms energy: -185.285989 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -52.633 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: 167 Temperature: 1.000000 Total energy: -554.556209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.556209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.556209 (E_RNA) where: Base-Base interactions energy: -385.325 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.785 local terms energy: -168.445672 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -502.207288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.207288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.207288 (E_RNA) where: Base-Base interactions energy: -346.983 where: short stacking energy: -154.205 Base-Backbone interact. energy: -0.015 local terms energy: -155.209346 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -496.103024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.103024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.103024 (E_RNA) where: Base-Base interactions energy: -328.726 where: short stacking energy: -143.869 Base-Backbone interact. energy: -1.027 local terms energy: -166.349887 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -399.609117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.609117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.609117 (E_RNA) where: Base-Base interactions energy: -251.170 where: short stacking energy: -113.977 Base-Backbone interact. energy: -1.316 local terms energy: -147.122569 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -23.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -401.755194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.755194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.755194 (E_RNA) where: Base-Base interactions energy: -267.611 where: short stacking energy: -119.664 Base-Backbone interact. energy: 0.823 local terms energy: -134.966668 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -25.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -346.729427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.729427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.729427 (E_RNA) where: Base-Base interactions energy: -229.175 where: short stacking energy: -102.695 Base-Backbone interact. energy: -1.147 local terms energy: -116.406860 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -13.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -231.181493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.181493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.181493 (E_RNA) where: Base-Base interactions energy: -119.559 where: short stacking energy: -74.123 Base-Backbone interact. energy: -0.816 local terms energy: -110.807299 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -4.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -219.969683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.969683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.969683 (E_RNA) where: Base-Base interactions energy: -118.413 where: short stacking energy: -72.294 Base-Backbone interact. energy: 2.656 local terms energy: -104.212234 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -4.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -635.148972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.148972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.148972 (E_RNA) where: Base-Base interactions energy: -444.113 where: short stacking energy: -191.000 Base-Backbone interact. energy: -0.187 local terms energy: -190.849515 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -53.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -603.557413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.557413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.557413 (E_RNA) where: Base-Base interactions energy: -418.779 where: short stacking energy: -190.167 Base-Backbone interact. energy: -0.279 local terms energy: -184.498880 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -35.966 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -561.841123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.841123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.841123 (E_RNA) where: Base-Base interactions energy: -388.843 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.394 local terms energy: -172.604220 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -509.071493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.071493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.071493 (E_RNA) where: Base-Base interactions energy: -339.566 where: short stacking energy: -151.278 Base-Backbone interact. energy: -0.567 local terms energy: -168.939226 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -486.146839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.146839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.146839 (E_RNA) where: Base-Base interactions energy: -325.159 where: short stacking energy: -142.414 Base-Backbone interact. energy: -1.726 local terms energy: -159.262084 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -414.774489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.774489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.774489 (E_RNA) where: Base-Base interactions energy: -274.629 where: short stacking energy: -132.940 Base-Backbone interact. energy: -0.586 local terms energy: -139.558910 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -28.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -399.716978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.716978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.716978 (E_RNA) where: Base-Base interactions energy: -265.926 where: short stacking energy: -103.917 Base-Backbone interact. energy: -1.065 local terms energy: -132.725736 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -20.953 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: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -352.529296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.529296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.529296 (E_RNA) where: Base-Base interactions energy: -228.516 where: short stacking energy: -102.935 Base-Backbone interact. energy: -0.345 local terms energy: -123.668945 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -21.616 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: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -236.334929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.334929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.334929 (E_RNA) where: Base-Base interactions energy: -127.457 where: short stacking energy: -68.370 Base-Backbone interact. energy: -0.607 local terms energy: -108.271169 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -9.360 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: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -235.657780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.657780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.657780 (E_RNA) where: Base-Base interactions energy: -127.189 where: short stacking energy: -80.269 Base-Backbone interact. energy: -0.003 local terms energy: -108.465582 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -7.211 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: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -622.376946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.376946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.376946 (E_RNA) where: Base-Base interactions energy: -438.161 where: short stacking energy: -180.050 Base-Backbone interact. energy: -1.886 local terms energy: -182.329936 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -565.006832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.006832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.006832 (E_RNA) where: Base-Base interactions energy: -381.380 where: short stacking energy: -172.335 Base-Backbone interact. energy: -1.440 local terms energy: -182.186867 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -587.423334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.423334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.423334 (E_RNA) where: Base-Base interactions energy: -410.389 where: short stacking energy: -185.755 Base-Backbone interact. energy: 1.992 local terms energy: -179.026258 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -22.571 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: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -514.328976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.328976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.328976 (E_RNA) where: Base-Base interactions energy: -344.498 where: short stacking energy: -149.845 Base-Backbone interact. energy: -0.232 local terms energy: -169.598992 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -475.643805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.643805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.643805 (E_RNA) where: Base-Base interactions energy: -323.129 where: short stacking energy: -136.988 Base-Backbone interact. energy: 0.751 local terms energy: -153.266295 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -29.270 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: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -418.410023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.410023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.410023 (E_RNA) where: Base-Base interactions energy: -274.828 where: short stacking energy: -122.000 Base-Backbone interact. energy: -0.935 local terms energy: -142.647559 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -23.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -394.906847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.906847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.906847 (E_RNA) where: Base-Base interactions energy: -260.509 where: short stacking energy: -124.781 Base-Backbone interact. energy: -0.437 local terms energy: -133.960106 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -21.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -362.417864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.417864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.417864 (E_RNA) where: Base-Base interactions energy: -225.406 where: short stacking energy: -103.963 Base-Backbone interact. energy: 0.391 local terms energy: -137.403704 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -25.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -234.133510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.133510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.133510 (E_RNA) where: Base-Base interactions energy: -115.601 where: short stacking energy: -70.923 Base-Backbone interact. energy: -0.602 local terms energy: -117.930650 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -11.993 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: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -227.451953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.451953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.451953 (E_RNA) where: Base-Base interactions energy: -115.724 where: short stacking energy: -58.605 Base-Backbone interact. energy: -0.537 local terms energy: -111.191584 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -6.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -618.624523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.624523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.624523 (E_RNA) where: Base-Base interactions energy: -436.200 where: short stacking energy: -186.992 Base-Backbone interact. energy: 0.326 local terms energy: -182.750701 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -50.596 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: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -569.837477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.837477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.837477 (E_RNA) where: Base-Base interactions energy: -389.688 where: short stacking energy: -176.466 Base-Backbone interact. energy: -0.088 local terms energy: -180.061233 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -583.186695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.186695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.186695 (E_RNA) where: Base-Base interactions energy: -402.953 where: short stacking energy: -180.063 Base-Backbone interact. energy: -0.293 local terms energy: -179.940453 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -54.839 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: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -520.744889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.744889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.744889 (E_RNA) where: Base-Base interactions energy: -339.666 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.607 local terms energy: -180.472374 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -466.703410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.703410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.703410 (E_RNA) where: Base-Base interactions energy: -319.466 where: short stacking energy: -144.757 Base-Backbone interact. energy: 0.572 local terms energy: -147.809231 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -416.170660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.170660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.170660 (E_RNA) where: Base-Base interactions energy: -262.831 where: short stacking energy: -115.441 Base-Backbone interact. energy: 0.555 local terms energy: -153.894365 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -32.715 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: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -374.971601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.971601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.971601 (E_RNA) where: Base-Base interactions energy: -238.067 where: short stacking energy: -109.175 Base-Backbone interact. energy: 0.820 local terms energy: -137.725237 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -21.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -349.976925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.976925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.976925 (E_RNA) where: Base-Base interactions energy: -208.756 where: short stacking energy: -95.516 Base-Backbone interact. energy: -0.456 local terms energy: -140.765401 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -19.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -232.424706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.424706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.424706 (E_RNA) where: Base-Base interactions energy: -104.972 where: short stacking energy: -57.618 Base-Backbone interact. energy: -1.063 local terms energy: -126.389093 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -7.058 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: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -257.999061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.999061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.999061 (E_RNA) where: Base-Base interactions energy: -149.427 where: short stacking energy: -63.772 Base-Backbone interact. energy: 1.161 local terms energy: -109.732973 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -5.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -613.045922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.045922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.045922 (E_RNA) where: Base-Base interactions energy: -436.608 where: short stacking energy: -184.367 Base-Backbone interact. energy: -2.778 local terms energy: -173.659582 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -51.827 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: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -587.676624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.676624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.676624 (E_RNA) where: Base-Base interactions energy: -413.344 where: short stacking energy: -188.980 Base-Backbone interact. energy: -0.034 local terms energy: -174.299121 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -53.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -573.819452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.819452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.819452 (E_RNA) where: Base-Base interactions energy: -398.046 where: short stacking energy: -172.321 Base-Backbone interact. energy: -0.206 local terms energy: -175.566935 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -21.088 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: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -482.930716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.930716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.930716 (E_RNA) where: Base-Base interactions energy: -326.454 where: short stacking energy: -138.876 Base-Backbone interact. energy: 0.214 local terms energy: -156.690695 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -32.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -469.614245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.614245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.614245 (E_RNA) where: Base-Base interactions energy: -308.544 where: short stacking energy: -132.594 Base-Backbone interact. energy: -0.847 local terms energy: -160.223140 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -389.261087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.261087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.261087 (E_RNA) where: Base-Base interactions energy: -252.326 where: short stacking energy: -126.789 Base-Backbone interact. energy: -0.184 local terms energy: -136.751797 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -403.613821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.613821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.613821 (E_RNA) where: Base-Base interactions energy: -264.854 where: short stacking energy: -112.197 Base-Backbone interact. energy: -1.649 local terms energy: -137.110298 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -20.997 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: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -289.259129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.259129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.259129 (E_RNA) where: Base-Base interactions energy: -171.713 where: short stacking energy: -72.054 Base-Backbone interact. energy: 1.279 local terms energy: -118.825709 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -4.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -324.708767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.708767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.708767 (E_RNA) where: Base-Base interactions energy: -210.028 where: short stacking energy: -94.250 Base-Backbone interact. energy: 0.306 local terms energy: -114.987317 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -18.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -225.761634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.761634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.761634 (E_RNA) where: Base-Base interactions energy: -129.518 where: short stacking energy: -85.177 Base-Backbone interact. energy: 1.802 local terms energy: -98.045372 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -8.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -592.428801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.428801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.428801 (E_RNA) where: Base-Base interactions energy: -406.263 where: short stacking energy: -179.516 Base-Backbone interact. energy: -0.004 local terms energy: -186.161095 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -37.030 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -52.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -608.042275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.042275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.042275 (E_RNA) where: Base-Base interactions energy: -430.078 where: short stacking energy: -177.097 Base-Backbone interact. energy: -1.721 local terms energy: -176.243802 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -572.430723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.430723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.430723 (E_RNA) where: Base-Base interactions energy: -398.126 where: short stacking energy: -173.441 Base-Backbone interact. energy: -0.177 local terms energy: -174.127454 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -45.860 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: 172 Temperature: 1.050000 Total energy: -494.691212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.691212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.691212 (E_RNA) where: Base-Base interactions energy: -317.479 where: short stacking energy: -159.020 Base-Backbone interact. energy: -1.434 local terms energy: -175.778578 where: bonds (distance) C4'-P energy: -38.687 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -44.099 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: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -478.825775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.825775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.825775 (E_RNA) where: Base-Base interactions energy: -327.165 where: short stacking energy: -143.460 Base-Backbone interact. energy: -0.462 local terms energy: -151.198582 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -410.429144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.429144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.429144 (E_RNA) where: Base-Base interactions energy: -246.749 where: short stacking energy: -124.304 Base-Backbone interact. energy: -0.180 local terms energy: -163.499803 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -31.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -419.514668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.514668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.514668 (E_RNA) where: Base-Base interactions energy: -283.608 where: short stacking energy: -133.417 Base-Backbone interact. energy: 1.447 local terms energy: -137.353501 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -26.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -308.581795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.581795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.581795 (E_RNA) where: Base-Base interactions energy: -178.096 where: short stacking energy: -85.042 Base-Backbone interact. energy: -0.209 local terms energy: -130.276653 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -16.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -368.273123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.273123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.273123 (E_RNA) where: Base-Base interactions energy: -223.090 where: short stacking energy: -119.004 Base-Backbone interact. energy: -0.247 local terms energy: -144.936104 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -242.286902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.286902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.286902 (E_RNA) where: Base-Base interactions energy: -134.416 where: short stacking energy: -71.240 Base-Backbone interact. energy: 0.165 local terms energy: -108.036158 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -12.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -605.453283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.453283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.453283 (E_RNA) where: Base-Base interactions energy: -416.061 where: short stacking energy: -182.014 Base-Backbone interact. energy: -0.025 local terms energy: -189.367183 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -51.570 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: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -610.591299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.591299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.591299 (E_RNA) where: Base-Base interactions energy: -424.863 where: short stacking energy: -181.934 Base-Backbone interact. energy: -0.757 local terms energy: -184.971014 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -55.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -575.569470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.569470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.569470 (E_RNA) where: Base-Base interactions energy: -415.172 where: short stacking energy: -182.063 Base-Backbone interact. energy: -0.333 local terms energy: -160.065218 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -17.599 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: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -507.713930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.713930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.713930 (E_RNA) where: Base-Base interactions energy: -345.564 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.106 local terms energy: -162.044054 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -485.560796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.560796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.560796 (E_RNA) where: Base-Base interactions energy: -332.756 where: short stacking energy: -155.453 Base-Backbone interact. energy: -0.752 local terms energy: -152.052767 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -403.035082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.035082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.035082 (E_RNA) where: Base-Base interactions energy: -260.747 where: short stacking energy: -132.046 Base-Backbone interact. energy: -0.947 local terms energy: -141.341879 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -23.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -401.253272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.253272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.253272 (E_RNA) where: Base-Base interactions energy: -265.554 where: short stacking energy: -115.840 Base-Backbone interact. energy: 0.605 local terms energy: -136.304272 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -29.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -358.648796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.648796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.648796 (E_RNA) where: Base-Base interactions energy: -221.360 where: short stacking energy: -105.764 Base-Backbone interact. energy: -0.520 local terms energy: -136.769135 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -17.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -246.657436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.657436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.657436 (E_RNA) where: Base-Base interactions energy: -120.266 where: short stacking energy: -70.110 Base-Backbone interact. energy: -0.254 local terms energy: -126.137864 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -8.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -229.683157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.683157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.683157 (E_RNA) where: Base-Base interactions energy: -119.004 where: short stacking energy: -67.836 Base-Backbone interact. energy: 0.017 local terms energy: -110.696181 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -9.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -615.194207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.194207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.194207 (E_RNA) where: Base-Base interactions energy: -436.376 where: short stacking energy: -183.371 Base-Backbone interact. energy: 0.544 local terms energy: -179.362820 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -585.415250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.415250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.415250 (E_RNA) where: Base-Base interactions energy: -402.467 where: short stacking energy: -188.007 Base-Backbone interact. energy: -0.950 local terms energy: -181.998341 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -38.461 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -569.671413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.671413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.671413 (E_RNA) where: Base-Base interactions energy: -394.443 where: short stacking energy: -177.537 Base-Backbone interact. energy: -0.322 local terms energy: -174.907283 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -506.798961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.798961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.798961 (E_RNA) where: Base-Base interactions energy: -333.137 where: short stacking energy: -146.154 Base-Backbone interact. energy: -1.102 local terms energy: -172.559786 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -43.328 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: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -497.220201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.220201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.220201 (E_RNA) where: Base-Base interactions energy: -326.777 where: short stacking energy: -145.546 Base-Backbone interact. energy: -0.120 local terms energy: -170.323634 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -396.003267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.003267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.003267 (E_RNA) where: Base-Base interactions energy: -259.330 where: short stacking energy: -114.469 Base-Backbone interact. energy: -0.865 local terms energy: -135.808394 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -399.066431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.066431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.066431 (E_RNA) where: Base-Base interactions energy: -252.232 where: short stacking energy: -124.912 Base-Backbone interact. energy: -0.322 local terms energy: -146.511887 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -38.801 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -365.841816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.841816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.841816 (E_RNA) where: Base-Base interactions energy: -241.566 where: short stacking energy: -103.598 Base-Backbone interact. energy: 1.070 local terms energy: -125.345470 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -20.596 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: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -231.418216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.418216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.418216 (E_RNA) where: Base-Base interactions energy: -117.791 where: short stacking energy: -71.646 Base-Backbone interact. energy: -0.489 local terms energy: -113.138474 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -8.890 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: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -225.846205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.846205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.846205 (E_RNA) where: Base-Base interactions energy: -121.320 where: short stacking energy: -80.229 Base-Backbone interact. energy: 0.008 local terms energy: -104.533317 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -9.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -623.904840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.904840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.904840 (E_RNA) where: Base-Base interactions energy: -436.574 where: short stacking energy: -188.317 Base-Backbone interact. energy: -0.951 local terms energy: -186.379772 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -55.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -575.830477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.830477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.830477 (E_RNA) where: Base-Base interactions energy: -405.693 where: short stacking energy: -180.546 Base-Backbone interact. energy: -0.473 local terms energy: -169.664402 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -586.225086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.225086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.225086 (E_RNA) where: Base-Base interactions energy: -409.997 where: short stacking energy: -180.205 Base-Backbone interact. energy: -0.003 local terms energy: -176.225366 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -54.270 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: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -511.413860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.413860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.413860 (E_RNA) where: Base-Base interactions energy: -343.015 where: short stacking energy: -157.325 Base-Backbone interact. energy: -0.095 local terms energy: -168.303704 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -44.768 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: 175 Temperature: 1.100000 Total energy: -507.735746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.735746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.735746 (E_RNA) where: Base-Base interactions energy: -341.524 where: short stacking energy: -156.434 Base-Backbone interact. energy: -1.173 local terms energy: -165.038194 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -44.347 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: 175 Temperature: 1.150000 Total energy: -402.959497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.959497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.959497 (E_RNA) where: Base-Base interactions energy: -252.820 where: short stacking energy: -126.250 Base-Backbone interact. energy: -0.155 local terms energy: -149.984205 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -397.303829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.303829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.303829 (E_RNA) where: Base-Base interactions energy: -260.984 where: short stacking energy: -118.148 Base-Backbone interact. energy: -0.423 local terms energy: -135.896804 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -27.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -366.643542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.643542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.643542 (E_RNA) where: Base-Base interactions energy: -238.174 where: short stacking energy: -107.430 Base-Backbone interact. energy: 3.067 local terms energy: -131.537160 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -22.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -266.404030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.404030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.404030 (E_RNA) where: Base-Base interactions energy: -139.394 where: short stacking energy: -78.677 Base-Backbone interact. energy: 0.431 local terms energy: -127.440621 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -15.930 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: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -229.494333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.494333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.494333 (E_RNA) where: Base-Base interactions energy: -119.185 where: short stacking energy: -67.559 Base-Backbone interact. energy: 0.042 local terms energy: -110.351278 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -3.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -622.963554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.963554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.963554 (E_RNA) where: Base-Base interactions energy: -428.690 where: short stacking energy: -183.250 Base-Backbone interact. energy: -1.765 local terms energy: -192.508246 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -51.841 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: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -576.090167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.090167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.090167 (E_RNA) where: Base-Base interactions energy: -402.736 where: short stacking energy: -180.198 Base-Backbone interact. energy: -0.866 local terms energy: -172.488175 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -591.611602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.611602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.611602 (E_RNA) where: Base-Base interactions energy: -409.502 where: short stacking energy: -187.254 Base-Backbone interact. energy: -0.472 local terms energy: -181.638254 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -55.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -508.869953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.869953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.869953 (E_RNA) where: Base-Base interactions energy: -355.952 where: short stacking energy: -140.705 Base-Backbone interact. energy: 1.673 local terms energy: -154.590148 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -528.280308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.280308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.280308 (E_RNA) where: Base-Base interactions energy: -361.858 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.610 local terms energy: -165.811737 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -23.419 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: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -394.044651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.044651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.044651 (E_RNA) where: Base-Base interactions energy: -226.407 where: short stacking energy: -111.413 Base-Backbone interact. energy: 0.588 local terms energy: -168.226390 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -387.514767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.514767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.514767 (E_RNA) where: Base-Base interactions energy: -251.894 where: short stacking energy: -117.357 Base-Backbone interact. energy: -1.227 local terms energy: -134.393094 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -28.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -374.644281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.644281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.644281 (E_RNA) where: Base-Base interactions energy: -235.061 where: short stacking energy: -99.980 Base-Backbone interact. energy: -0.254 local terms energy: -139.329677 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -26.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -251.117986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.117986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.117986 (E_RNA) where: Base-Base interactions energy: -139.800 where: short stacking energy: -75.521 Base-Backbone interact. energy: -0.763 local terms energy: -110.555068 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -15.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -224.927762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.927762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.927762 (E_RNA) where: Base-Base interactions energy: -119.811 where: short stacking energy: -76.850 Base-Backbone interact. energy: -0.400 local terms energy: -104.717182 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -6.874 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: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -623.154148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.154148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.154148 (E_RNA) where: Base-Base interactions energy: -437.861 where: short stacking energy: -201.080 Base-Backbone interact. energy: -1.060 local terms energy: -184.233436 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -600.913252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.913252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.913252 (E_RNA) where: Base-Base interactions energy: -410.424 where: short stacking energy: -193.907 Base-Backbone interact. energy: -0.019 local terms energy: -190.470058 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -55.574 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: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -559.031951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.031951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.031951 (E_RNA) where: Base-Base interactions energy: -392.567 where: short stacking energy: -168.809 Base-Backbone interact. energy: -0.039 local terms energy: -166.426482 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -548.705194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.705194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.705194 (E_RNA) where: Base-Base interactions energy: -377.549 where: short stacking energy: -157.611 Base-Backbone interact. energy: -0.651 local terms energy: -170.505442 where: bonds (distance) C4'-P energy: -34.346 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -23.766 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: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -492.386941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.386941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.386941 (E_RNA) where: Base-Base interactions energy: -337.434 where: short stacking energy: -160.541 Base-Backbone interact. energy: 0.703 local terms energy: -155.656478 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -40.668 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: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -426.585039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.585039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.585039 (E_RNA) where: Base-Base interactions energy: -281.404 where: short stacking energy: -125.558 Base-Backbone interact. energy: -1.039 local terms energy: -144.142075 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -28.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -389.850668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.850668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.850668 (E_RNA) where: Base-Base interactions energy: -243.351 where: short stacking energy: -107.322 Base-Backbone interact. energy: -0.591 local terms energy: -145.909244 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -37.244 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -22.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -358.818624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.818624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.818624 (E_RNA) where: Base-Base interactions energy: -224.651 where: short stacking energy: -104.534 Base-Backbone interact. energy: -0.769 local terms energy: -133.398535 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -23.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -215.848805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.848805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.848805 (E_RNA) where: Base-Base interactions energy: -110.880 where: short stacking energy: -56.041 Base-Backbone interact. energy: -0.834 local terms energy: -104.134956 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: 4.600 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: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -217.706138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.706138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.706138 (E_RNA) where: Base-Base interactions energy: -103.992 where: short stacking energy: -57.688 Base-Backbone interact. energy: 0.835 local terms energy: -114.548867 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -6.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -617.433522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.433522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.433522 (E_RNA) where: Base-Base interactions energy: -420.154 where: short stacking energy: -175.943 Base-Backbone interact. energy: -2.095 local terms energy: -195.184937 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -53.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -602.905322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.905322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.905322 (E_RNA) where: Base-Base interactions energy: -413.449 where: short stacking energy: -185.798 Base-Backbone interact. energy: -0.040 local terms energy: -189.415985 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -57.123 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: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -548.952254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.952254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.952254 (E_RNA) where: Base-Base interactions energy: -381.384 where: short stacking energy: -181.661 Base-Backbone interact. energy: -0.080 local terms energy: -167.488224 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -44.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -540.291150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.291150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.291150 (E_RNA) where: Base-Base interactions energy: -372.867 where: short stacking energy: -162.020 Base-Backbone interact. energy: 1.908 local terms energy: -169.331824 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -469.057052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.057052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.057052 (E_RNA) where: Base-Base interactions energy: -318.705 where: short stacking energy: -144.427 Base-Backbone interact. energy: -1.198 local terms energy: -149.154553 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -413.512610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.512610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.512610 (E_RNA) where: Base-Base interactions energy: -281.185 where: short stacking energy: -131.096 Base-Backbone interact. energy: 1.441 local terms energy: -133.768565 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -26.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -401.228485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.228485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.228485 (E_RNA) where: Base-Base interactions energy: -248.092 where: short stacking energy: -111.014 Base-Backbone interact. energy: -0.760 local terms energy: -152.377362 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -344.965261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.965261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.965261 (E_RNA) where: Base-Base interactions energy: -220.884 where: short stacking energy: -112.604 Base-Backbone interact. energy: -0.650 local terms energy: -123.430841 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -258.933139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.933139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.933139 (E_RNA) where: Base-Base interactions energy: -145.542 where: short stacking energy: -77.379 Base-Backbone interact. energy: -0.540 local terms energy: -112.851905 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -15.157 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: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -222.650425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.650425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.650425 (E_RNA) where: Base-Base interactions energy: -120.564 where: short stacking energy: -70.177 Base-Backbone interact. energy: -1.998 local terms energy: -100.088231 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -4.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -614.821205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.821205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.821205 (E_RNA) where: Base-Base interactions energy: -423.083 where: short stacking energy: -188.063 Base-Backbone interact. energy: -2.024 local terms energy: -189.714489 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -603.754010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.754010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.754010 (E_RNA) where: Base-Base interactions energy: -426.644 where: short stacking energy: -189.534 Base-Backbone interact. energy: -0.008 local terms energy: -177.102803 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -26.173 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: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -556.946171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.946171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.946171 (E_RNA) where: Base-Base interactions energy: -370.000 where: short stacking energy: -167.583 Base-Backbone interact. energy: 0.659 local terms energy: -187.605174 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -559.106622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.106622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.106622 (E_RNA) where: Base-Base interactions energy: -382.755 where: short stacking energy: -164.091 Base-Backbone interact. energy: -1.785 local terms energy: -174.566365 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -522.748576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.748576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.748576 (E_RNA) where: Base-Base interactions energy: -362.886 where: short stacking energy: -157.723 Base-Backbone interact. energy: -1.093 local terms energy: -158.770059 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -18.692 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: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -384.722612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.722612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.722612 (E_RNA) where: Base-Base interactions energy: -240.953 where: short stacking energy: -98.868 Base-Backbone interact. energy: -0.259 local terms energy: -143.510448 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -372.335207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.335207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.335207 (E_RNA) where: Base-Base interactions energy: -221.693 where: short stacking energy: -106.302 Base-Backbone interact. energy: -0.194 local terms energy: -150.448733 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -358.648911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.648911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.648911 (E_RNA) where: Base-Base interactions energy: -231.596 where: short stacking energy: -129.820 Base-Backbone interact. energy: -0.715 local terms energy: -126.338700 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -27.096 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: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -265.591000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.591000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.591000 (E_RNA) where: Base-Base interactions energy: -151.036 where: short stacking energy: -73.684 Base-Backbone interact. energy: 1.177 local terms energy: -115.731848 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -15.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -223.627383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.627383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.627383 (E_RNA) where: Base-Base interactions energy: -116.630 where: short stacking energy: -71.539 Base-Backbone interact. energy: -0.990 local terms energy: -106.006584 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -7.350 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: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -616.541296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.541296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.541296 (E_RNA) where: Base-Base interactions energy: -425.676 where: short stacking energy: -183.205 Base-Backbone interact. energy: -1.639 local terms energy: -189.225992 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -608.327052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.327052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.327052 (E_RNA) where: Base-Base interactions energy: -415.631 where: short stacking energy: -190.651 Base-Backbone interact. energy: -0.020 local terms energy: -192.676205 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -30.343 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: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -560.644170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.644170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.644170 (E_RNA) where: Base-Base interactions energy: -396.374 where: short stacking energy: -192.845 Base-Backbone interact. energy: -0.588 local terms energy: -163.682490 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -561.061806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.061806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.061806 (E_RNA) where: Base-Base interactions energy: -393.873 where: short stacking energy: -165.624 Base-Backbone interact. energy: 1.218 local terms energy: -168.406985 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -522.956409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.956409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.956409 (E_RNA) where: Base-Base interactions energy: -355.484 where: short stacking energy: -160.073 Base-Backbone interact. energy: -0.392 local terms energy: -167.080496 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -392.734446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.734446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.734446 (E_RNA) where: Base-Base interactions energy: -261.871 where: short stacking energy: -106.125 Base-Backbone interact. energy: -0.077 local terms energy: -130.786285 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -18.470 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: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -373.966668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.966668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.966668 (E_RNA) where: Base-Base interactions energy: -228.367 where: short stacking energy: -109.411 Base-Backbone interact. energy: 0.406 local terms energy: -146.005691 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -28.484 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: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -330.354328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.354328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.354328 (E_RNA) where: Base-Base interactions energy: -198.853 where: short stacking energy: -97.905 Base-Backbone interact. energy: -1.477 local terms energy: -130.023746 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -19.349 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: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -279.038397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.038397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.038397 (E_RNA) where: Base-Base interactions energy: -167.481 where: short stacking energy: -82.906 Base-Backbone interact. energy: 1.297 local terms energy: -112.854517 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -16.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -238.451331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.451331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.451331 (E_RNA) where: Base-Base interactions energy: -133.741 where: short stacking energy: -82.215 Base-Backbone interact. energy: -2.153 local terms energy: -102.557838 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -6.050 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: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -605.327201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.327201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.327201 (E_RNA) where: Base-Base interactions energy: -438.209 where: short stacking energy: -175.238 Base-Backbone interact. energy: 0.033 local terms energy: -167.150482 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -20.319 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: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -601.574843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.574843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.574843 (E_RNA) where: Base-Base interactions energy: -420.805 where: short stacking energy: -184.416 Base-Backbone interact. energy: -0.300 local terms energy: -180.470100 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -37.181 flat angles C4'-P-C4' energy: -40.107 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -55.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -558.856558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.856558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.856558 (E_RNA) where: Base-Base interactions energy: -377.668 where: short stacking energy: -176.632 Base-Backbone interact. energy: -0.162 local terms energy: -181.026926 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -514.879074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.879074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.879074 (E_RNA) where: Base-Base interactions energy: -350.620 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.035 local terms energy: -164.224533 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -40.592 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: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -536.010808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.010808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.010808 (E_RNA) where: Base-Base interactions energy: -370.125 where: short stacking energy: -160.380 Base-Backbone interact. energy: -0.143 local terms energy: -165.743046 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -398.765384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.765384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.765384 (E_RNA) where: Base-Base interactions energy: -248.302 where: short stacking energy: -108.992 Base-Backbone interact. energy: 0.155 local terms energy: -150.618290 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -37.960 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -29.108 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: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -382.643407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.643407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.643407 (E_RNA) where: Base-Base interactions energy: -236.044 where: short stacking energy: -112.571 Base-Backbone interact. energy: -0.923 local terms energy: -145.676733 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -26.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -318.151056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.151056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.151056 (E_RNA) where: Base-Base interactions energy: -194.965 where: short stacking energy: -86.126 Base-Backbone interact. energy: -1.932 local terms energy: -121.254239 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -18.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -232.402241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.402241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.402241 (E_RNA) where: Base-Base interactions energy: -134.217 where: short stacking energy: -60.612 Base-Backbone interact. energy: -2.653 local terms energy: -95.531805 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -2.775 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: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -223.046483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.046483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.046483 (E_RNA) where: Base-Base interactions energy: -110.586 where: short stacking energy: -63.427 Base-Backbone interact. energy: -2.067 local terms energy: -110.393653 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -3.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -613.267649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.267649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.267649 (E_RNA) where: Base-Base interactions energy: -433.670 where: short stacking energy: -185.586 Base-Backbone interact. energy: 5.771 local terms energy: -185.368642 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -27.123 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: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -595.342909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.342909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.342909 (E_RNA) where: Base-Base interactions energy: -411.899 where: short stacking energy: -182.727 Base-Backbone interact. energy: -0.322 local terms energy: -183.121249 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -28.286 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: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -533.733442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.733442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.733442 (E_RNA) where: Base-Base interactions energy: -361.841 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.594 local terms energy: -171.298350 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -528.597999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.597999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.597999 (E_RNA) where: Base-Base interactions energy: -356.132 where: short stacking energy: -163.772 Base-Backbone interact. energy: -1.178 local terms energy: -171.287599 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -535.329212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.329212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.329212 (E_RNA) where: Base-Base interactions energy: -368.758 where: short stacking energy: -161.515 Base-Backbone interact. energy: -0.577 local terms energy: -165.994620 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -46.906 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: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -392.345658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.345658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.345658 (E_RNA) where: Base-Base interactions energy: -266.123 where: short stacking energy: -110.571 Base-Backbone interact. energy: -1.846 local terms energy: -124.377173 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -23.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -387.438892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.438892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.438892 (E_RNA) where: Base-Base interactions energy: -252.990 where: short stacking energy: -108.765 Base-Backbone interact. energy: 1.104 local terms energy: -135.552837 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -21.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -319.887338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.887338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.887338 (E_RNA) where: Base-Base interactions energy: -199.709 where: short stacking energy: -87.540 Base-Backbone interact. energy: 2.450 local terms energy: -122.628716 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -12.951 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: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -235.104297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.104297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.104297 (E_RNA) where: Base-Base interactions energy: -117.236 where: short stacking energy: -54.435 Base-Backbone interact. energy: 1.450 local terms energy: -119.318386 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -6.494 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: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -228.120262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.120262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.120262 (E_RNA) where: Base-Base interactions energy: -113.019 where: short stacking energy: -58.710 Base-Backbone interact. energy: 0.220 local terms energy: -115.320945 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -7.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -621.493570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.493570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.493570 (E_RNA) where: Base-Base interactions energy: -421.843 where: short stacking energy: -177.315 Base-Backbone interact. energy: -2.180 local terms energy: -197.471421 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -600.020713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.020713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.020713 (E_RNA) where: Base-Base interactions energy: -408.127 where: short stacking energy: -185.757 Base-Backbone interact. energy: -1.561 local terms energy: -190.332789 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -537.409779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.409779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.409779 (E_RNA) where: Base-Base interactions energy: -364.728 where: short stacking energy: -168.581 Base-Backbone interact. energy: -0.795 local terms energy: -171.887082 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -500.692114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.692114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.692114 (E_RNA) where: Base-Base interactions energy: -347.136 where: short stacking energy: -162.454 Base-Backbone interact. energy: -0.317 local terms energy: -153.239627 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -532.619147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.619147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.619147 (E_RNA) where: Base-Base interactions energy: -372.590 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.655 local terms energy: -159.373633 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -426.569195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.569195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.569195 (E_RNA) where: Base-Base interactions energy: -271.789 where: short stacking energy: -136.752 Base-Backbone interact. energy: 0.306 local terms energy: -155.086171 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -36.281 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -34.535 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: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -391.971745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.971745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.971745 (E_RNA) where: Base-Base interactions energy: -274.134 where: short stacking energy: -114.363 Base-Backbone interact. energy: 0.660 local terms energy: -118.497311 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -18.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -356.380710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.380710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.380710 (E_RNA) where: Base-Base interactions energy: -232.386 where: short stacking energy: -89.929 Base-Backbone interact. energy: -0.549 local terms energy: -123.445652 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -12.606 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: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -240.537055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.537055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.537055 (E_RNA) where: Base-Base interactions energy: -120.790 where: short stacking energy: -60.070 Base-Backbone interact. energy: -0.370 local terms energy: -119.377069 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -11.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -223.425068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.425068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.425068 (E_RNA) where: Base-Base interactions energy: -110.730 where: short stacking energy: -46.659 Base-Backbone interact. energy: -1.770 local terms energy: -110.924913 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: 1.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -615.852568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.852568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.852568 (E_RNA) where: Base-Base interactions energy: -432.311 where: short stacking energy: -194.332 Base-Backbone interact. energy: -0.007 local terms energy: -183.535055 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -55.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -621.624532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.624532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.624532 (E_RNA) where: Base-Base interactions energy: -435.533 where: short stacking energy: -174.904 Base-Backbone interact. energy: -1.193 local terms energy: -184.898683 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -55.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -537.961435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.961435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.961435 (E_RNA) where: Base-Base interactions energy: -358.626 where: short stacking energy: -168.589 Base-Backbone interact. energy: 0.107 local terms energy: -179.442997 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -47.348 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: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -495.819890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.819890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.819890 (E_RNA) where: Base-Base interactions energy: -335.718 where: short stacking energy: -139.143 Base-Backbone interact. energy: -0.723 local terms energy: -159.378220 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -521.788792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.788792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.788792 (E_RNA) where: Base-Base interactions energy: -362.312 where: short stacking energy: -146.366 Base-Backbone interact. energy: -0.219 local terms energy: -159.257913 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -44.987 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: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -396.962127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.962127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.962127 (E_RNA) where: Base-Base interactions energy: -276.791 where: short stacking energy: -122.001 Base-Backbone interact. energy: 0.267 local terms energy: -120.438438 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -360.816566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.816566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.816566 (E_RNA) where: Base-Base interactions energy: -232.135 where: short stacking energy: -115.980 Base-Backbone interact. energy: -0.165 local terms energy: -128.517154 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -24.279 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: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -412.434008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.434008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.434008 (E_RNA) where: Base-Base interactions energy: -283.755 where: short stacking energy: -123.361 Base-Backbone interact. energy: 3.046 local terms energy: -131.725239 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -33.446 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: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -236.624858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.624858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.624858 (E_RNA) where: Base-Base interactions energy: -122.414 where: short stacking energy: -77.658 Base-Backbone interact. energy: -1.744 local terms energy: -112.466664 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -5.344 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: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -230.651860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.651860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.651860 (E_RNA) where: Base-Base interactions energy: -137.041 where: short stacking energy: -67.787 Base-Backbone interact. energy: -1.281 local terms energy: -92.329604 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -6.577 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: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -623.600007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.600007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.600007 (E_RNA) where: Base-Base interactions energy: -426.376 where: short stacking energy: -182.717 Base-Backbone interact. energy: 0.385 local terms energy: -197.608433 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -52.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -609.698062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.698062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.698062 (E_RNA) where: Base-Base interactions energy: -427.894 where: short stacking energy: -182.046 Base-Backbone interact. energy: 0.541 local terms energy: -182.344848 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -53.077 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: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -558.454419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.454419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.454419 (E_RNA) where: Base-Base interactions energy: -384.218 where: short stacking energy: -169.666 Base-Backbone interact. energy: -1.270 local terms energy: -172.965961 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -18.516 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: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -545.227543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.227543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.227543 (E_RNA) where: Base-Base interactions energy: -385.905 where: short stacking energy: -154.966 Base-Backbone interact. energy: -0.849 local terms energy: -158.472943 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -494.528637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.528637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.528637 (E_RNA) where: Base-Base interactions energy: -340.676 where: short stacking energy: -140.954 Base-Backbone interact. energy: -1.703 local terms energy: -152.149726 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -29.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -444.623383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.623383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.623383 (E_RNA) where: Base-Base interactions energy: -305.947 where: short stacking energy: -139.083 Base-Backbone interact. energy: -0.063 local terms energy: -138.613664 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -369.187127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.187127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.187127 (E_RNA) where: Base-Base interactions energy: -238.169 where: short stacking energy: -127.907 Base-Backbone interact. energy: 1.040 local terms energy: -132.057590 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -27.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -401.604039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.604039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.604039 (E_RNA) where: Base-Base interactions energy: -271.500 where: short stacking energy: -116.001 Base-Backbone interact. energy: -1.225 local terms energy: -128.879218 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -241.305770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.305770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.305770 (E_RNA) where: Base-Base interactions energy: -135.316 where: short stacking energy: -67.308 Base-Backbone interact. energy: 0.010 local terms energy: -105.999679 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -6.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -160.861836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.861836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.861836 (E_RNA) where: Base-Base interactions energy: -54.541 where: short stacking energy: -47.776 Base-Backbone interact. energy: -0.432 local terms energy: -105.889525 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -0.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -622.923955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.923955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.923955 (E_RNA) where: Base-Base interactions energy: -441.110 where: short stacking energy: -190.646 Base-Backbone interact. energy: -0.659 local terms energy: -181.155346 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -54.622 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: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -608.559853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.559853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.559853 (E_RNA) where: Base-Base interactions energy: -426.812 where: short stacking energy: -190.098 Base-Backbone interact. energy: -0.087 local terms energy: -181.660748 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -53.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -561.787027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.787027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.787027 (E_RNA) where: Base-Base interactions energy: -383.295 where: short stacking energy: -180.950 Base-Backbone interact. energy: -1.982 local terms energy: -176.510047 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -544.020345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.020345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.020345 (E_RNA) where: Base-Base interactions energy: -367.691 where: short stacking energy: -156.141 Base-Backbone interact. energy: -0.480 local terms energy: -175.849565 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -43.642 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: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -480.454811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.454811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.454811 (E_RNA) where: Base-Base interactions energy: -326.052 where: short stacking energy: -142.099 Base-Backbone interact. energy: -0.508 local terms energy: -153.894843 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -466.160213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.160213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.160213 (E_RNA) where: Base-Base interactions energy: -321.734 where: short stacking energy: -139.641 Base-Backbone interact. energy: -0.410 local terms energy: -144.015426 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -402.928717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.928717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.928717 (E_RNA) where: Base-Base interactions energy: -271.173 where: short stacking energy: -106.354 Base-Backbone interact. energy: -0.744 local terms energy: -131.012130 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -26.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -340.551469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.551469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.551469 (E_RNA) where: Base-Base interactions energy: -215.241 where: short stacking energy: -105.114 Base-Backbone interact. energy: 2.254 local terms energy: -127.565124 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -17.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -241.964189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.964189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.964189 (E_RNA) where: Base-Base interactions energy: -119.483 where: short stacking energy: -61.232 Base-Backbone interact. energy: -0.053 local terms energy: -122.428033 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: 4.391 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: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -182.506418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.506418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.506418 (E_RNA) where: Base-Base interactions energy: -98.591 where: short stacking energy: -59.244 Base-Backbone interact. energy: -1.847 local terms energy: -82.068951 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -15.054 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: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -633.802713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.802713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.802713 (E_RNA) where: Base-Base interactions energy: -454.641 where: short stacking energy: -177.503 Base-Backbone interact. energy: -2.013 local terms energy: -177.148518 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -599.393571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.393571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.393571 (E_RNA) where: Base-Base interactions energy: -409.135 where: short stacking energy: -183.705 Base-Backbone interact. energy: -0.022 local terms energy: -190.236559 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -27.420 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: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -553.898405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.898405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.898405 (E_RNA) where: Base-Base interactions energy: -387.351 where: short stacking energy: -173.805 Base-Backbone interact. energy: -0.313 local terms energy: -166.234777 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -508.844810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.844810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.844810 (E_RNA) where: Base-Base interactions energy: -341.096 where: short stacking energy: -151.464 Base-Backbone interact. energy: -0.878 local terms energy: -166.871451 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -511.453601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.453601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.453601 (E_RNA) where: Base-Base interactions energy: -347.560 where: short stacking energy: -145.654 Base-Backbone interact. energy: -0.759 local terms energy: -163.135140 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -477.858169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.858169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.858169 (E_RNA) where: Base-Base interactions energy: -318.739 where: short stacking energy: -143.371 Base-Backbone interact. energy: -0.475 local terms energy: -158.643486 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -36.016 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: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -393.871840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.871840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.871840 (E_RNA) where: Base-Base interactions energy: -260.066 where: short stacking energy: -115.740 Base-Backbone interact. energy: -0.741 local terms energy: -133.064752 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -24.989 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: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -358.483310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.483310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.483310 (E_RNA) where: Base-Base interactions energy: -225.255 where: short stacking energy: -106.221 Base-Backbone interact. energy: -0.229 local terms energy: -132.999810 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -22.746 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: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -223.720794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.720794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.720794 (E_RNA) where: Base-Base interactions energy: -126.995 where: short stacking energy: -61.399 Base-Backbone interact. energy: -0.840 local terms energy: -95.886736 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -2.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -158.158811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.158811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.158811 (E_RNA) where: Base-Base interactions energy: -42.888 where: short stacking energy: -38.387 Base-Backbone interact. energy: -0.264 local terms energy: -115.006029 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: 2.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -641.237279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.237279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.237279 (E_RNA) where: Base-Base interactions energy: -456.589 where: short stacking energy: -191.369 Base-Backbone interact. energy: -1.914 local terms energy: -182.734132 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -55.222 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: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -602.015670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.015670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.015670 (E_RNA) where: Base-Base interactions energy: -412.000 where: short stacking energy: -180.631 Base-Backbone interact. energy: -0.337 local terms energy: -189.678621 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -25.466 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: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -552.190270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.190270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.190270 (E_RNA) where: Base-Base interactions energy: -371.901 where: short stacking energy: -178.809 Base-Backbone interact. energy: -0.951 local terms energy: -179.338389 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -42.867 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: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -500.114772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.114772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.114772 (E_RNA) where: Base-Base interactions energy: -341.720 where: short stacking energy: -144.676 Base-Backbone interact. energy: -0.325 local terms energy: -158.069966 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -36.187 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -28.639 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: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -506.141639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.141639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.141639 (E_RNA) where: Base-Base interactions energy: -342.324 where: short stacking energy: -168.753 Base-Backbone interact. energy: -2.011 local terms energy: -161.806253 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -47.205 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: 188 Temperature: 1.150000 Total energy: -509.923027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.923027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.923027 (E_RNA) where: Base-Base interactions energy: -349.269 where: short stacking energy: -157.008 Base-Backbone interact. energy: -0.166 local terms energy: -160.488239 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -35.803 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -359.655238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.655238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.655238 (E_RNA) where: Base-Base interactions energy: -217.447 where: short stacking energy: -108.663 Base-Backbone interact. energy: -1.050 local terms energy: -141.158168 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -40.563 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -17.630 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: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -356.462168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.462168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.462168 (E_RNA) where: Base-Base interactions energy: -236.320 where: short stacking energy: -122.187 Base-Backbone interact. energy: -0.177 local terms energy: -119.966071 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -26.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -237.051514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.051514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.051514 (E_RNA) where: Base-Base interactions energy: -127.743 where: short stacking energy: -71.153 Base-Backbone interact. energy: -0.150 local terms energy: -109.159020 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -9.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -211.053003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.053003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.053003 (E_RNA) where: Base-Base interactions energy: -93.874 where: short stacking energy: -67.799 Base-Backbone interact. energy: -0.953 local terms energy: -116.226134 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -2.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -642.286699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.286699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.286699 (E_RNA) where: Base-Base interactions energy: -447.869 where: short stacking energy: -191.839 Base-Backbone interact. energy: -1.396 local terms energy: -193.021386 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -609.012296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.012296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.012296 (E_RNA) where: Base-Base interactions energy: -420.503 where: short stacking energy: -192.354 Base-Backbone interact. energy: -0.455 local terms energy: -188.053433 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -56.974 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: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -553.699091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.699091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.699091 (E_RNA) where: Base-Base interactions energy: -385.291 where: short stacking energy: -178.350 Base-Backbone interact. energy: -0.437 local terms energy: -167.971286 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -22.613 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: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -509.710415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.710415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.710415 (E_RNA) where: Base-Base interactions energy: -346.822 where: short stacking energy: -141.355 Base-Backbone interact. energy: -1.356 local terms energy: -161.532439 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -474.186243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.186243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.186243 (E_RNA) where: Base-Base interactions energy: -315.292 where: short stacking energy: -133.951 Base-Backbone interact. energy: -0.247 local terms energy: -158.647509 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -523.484403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.484403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.484403 (E_RNA) where: Base-Base interactions energy: -360.839 where: short stacking energy: -158.206 Base-Backbone interact. energy: -0.111 local terms energy: -162.535218 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -361.218668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.218668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.218668 (E_RNA) where: Base-Base interactions energy: -228.603 where: short stacking energy: -99.075 Base-Backbone interact. energy: -0.351 local terms energy: -132.264784 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -15.198 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: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -366.369768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.369768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.369768 (E_RNA) where: Base-Base interactions energy: -227.648 where: short stacking energy: -115.900 Base-Backbone interact. energy: 0.598 local terms energy: -139.320009 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -27.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -253.683734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.683734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.683734 (E_RNA) where: Base-Base interactions energy: -137.359 where: short stacking energy: -80.852 Base-Backbone interact. energy: -0.489 local terms energy: -115.835072 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -191.510876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.510876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.510876 (E_RNA) where: Base-Base interactions energy: -82.885 where: short stacking energy: -48.126 Base-Backbone interact. energy: -1.743 local terms energy: -106.882737 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: 4.795 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: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -651.251469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.251469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.251469 (E_RNA) where: Base-Base interactions energy: -458.451 where: short stacking energy: -183.850 Base-Backbone interact. energy: -1.299 local terms energy: -191.502282 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -55.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -605.765419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.765419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.765419 (E_RNA) where: Base-Base interactions energy: -418.841 where: short stacking energy: -182.904 Base-Backbone interact. energy: -0.293 local terms energy: -186.630878 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -55.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -545.121198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.121198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.121198 (E_RNA) where: Base-Base interactions energy: -366.059 where: short stacking energy: -177.301 Base-Backbone interact. energy: -0.738 local terms energy: -178.324656 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -516.477248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.477248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.477248 (E_RNA) where: Base-Base interactions energy: -348.262 where: short stacking energy: -155.093 Base-Backbone interact. energy: -1.628 local terms energy: -166.586800 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -529.055500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.055500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.055500 (E_RNA) where: Base-Base interactions energy: -356.816 where: short stacking energy: -164.162 Base-Backbone interact. energy: -1.311 local terms energy: -170.927788 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -454.943760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.943760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.943760 (E_RNA) where: Base-Base interactions energy: -310.064 where: short stacking energy: -135.755 Base-Backbone interact. energy: -0.688 local terms energy: -144.191598 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -22.976 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: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -387.709830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.709830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.709830 (E_RNA) where: Base-Base interactions energy: -249.654 where: short stacking energy: -101.808 Base-Backbone interact. energy: -0.304 local terms energy: -137.751985 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -26.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -331.985429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.985429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.985429 (E_RNA) where: Base-Base interactions energy: -202.510 where: short stacking energy: -88.870 Base-Backbone interact. energy: -0.329 local terms energy: -129.146990 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -19.616 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: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -182.009566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.009566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.009566 (E_RNA) where: Base-Base interactions energy: -75.782 where: short stacking energy: -67.092 Base-Backbone interact. energy: 2.719 local terms energy: -108.946213 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -12.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -216.304185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.304185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.304185 (E_RNA) where: Base-Base interactions energy: -113.816 where: short stacking energy: -66.899 Base-Backbone interact. energy: -0.327 local terms energy: -102.160732 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -2.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -640.953112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.953112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.953112 (E_RNA) where: Base-Base interactions energy: -450.293 where: short stacking energy: -189.374 Base-Backbone interact. energy: -2.596 local terms energy: -188.064369 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -54.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -594.379459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.379459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.379459 (E_RNA) where: Base-Base interactions energy: -404.038 where: short stacking energy: -187.751 Base-Backbone interact. energy: -0.306 local terms energy: -190.034887 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -57.953 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: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -545.744650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.744650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.744650 (E_RNA) where: Base-Base interactions energy: -376.505 where: short stacking energy: -171.707 Base-Backbone interact. energy: -1.202 local terms energy: -168.037801 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -25.967 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: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -557.188407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.188407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.188407 (E_RNA) where: Base-Base interactions energy: -373.794 where: short stacking energy: -161.276 Base-Backbone interact. energy: 0.869 local terms energy: -184.263372 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -484.291564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.291564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.291564 (E_RNA) where: Base-Base interactions energy: -323.750 where: short stacking energy: -151.693 Base-Backbone interact. energy: -0.299 local terms energy: -160.242196 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -435.753870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.753870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.753870 (E_RNA) where: Base-Base interactions energy: -284.809 where: short stacking energy: -123.807 Base-Backbone interact. energy: 0.109 local terms energy: -151.053621 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -32.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -387.021472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.021472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.021472 (E_RNA) where: Base-Base interactions energy: -242.592 where: short stacking energy: -115.208 Base-Backbone interact. energy: -0.186 local terms energy: -144.243257 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -32.289 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: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -331.722163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.722163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.722163 (E_RNA) where: Base-Base interactions energy: -222.271 where: short stacking energy: -97.450 Base-Backbone interact. energy: 0.443 local terms energy: -109.894427 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -18.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -228.174669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.174669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.174669 (E_RNA) where: Base-Base interactions energy: -115.561 where: short stacking energy: -70.684 Base-Backbone interact. energy: 1.842 local terms energy: -114.455233 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -2.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -237.220598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.220598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.220598 (E_RNA) where: Base-Base interactions energy: -122.626 where: short stacking energy: -76.733 Base-Backbone interact. energy: 2.535 local terms energy: -117.129656 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -12.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -644.321395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.321395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.321395 (E_RNA) where: Base-Base interactions energy: -455.930 where: short stacking energy: -189.722 Base-Backbone interact. energy: -1.912 local terms energy: -186.480126 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -53.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -609.745602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.745602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.745602 (E_RNA) where: Base-Base interactions energy: -419.401 where: short stacking energy: -187.536 Base-Backbone interact. energy: -0.069 local terms energy: -190.275685 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -580.757667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.757667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.757667 (E_RNA) where: Base-Base interactions energy: -400.536 where: short stacking energy: -173.305 Base-Backbone interact. energy: 1.640 local terms energy: -181.861632 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -543.679637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.679637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.679637 (E_RNA) where: Base-Base interactions energy: -373.426 where: short stacking energy: -164.974 Base-Backbone interact. energy: -0.280 local terms energy: -169.973739 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -20.833 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: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -497.160437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.160437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.160437 (E_RNA) where: Base-Base interactions energy: -334.377 where: short stacking energy: -153.422 Base-Backbone interact. energy: -0.079 local terms energy: -162.704033 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -434.205563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.205563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.205563 (E_RNA) where: Base-Base interactions energy: -284.560 where: short stacking energy: -138.596 Base-Backbone interact. energy: -0.767 local terms energy: -148.878477 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -30.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -345.019312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.019312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.019312 (E_RNA) where: Base-Base interactions energy: -214.438 where: short stacking energy: -105.196 Base-Backbone interact. energy: 1.238 local terms energy: -131.819567 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -22.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -379.933916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.933916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.933916 (E_RNA) where: Base-Base interactions energy: -234.214 where: short stacking energy: -123.498 Base-Backbone interact. energy: -0.172 local terms energy: -145.548107 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -17.452 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: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -254.444978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.444978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.444978 (E_RNA) where: Base-Base interactions energy: -148.089 where: short stacking energy: -88.148 Base-Backbone interact. energy: -0.794 local terms energy: -105.561765 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -10.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -222.713831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.713831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.713831 (E_RNA) where: Base-Base interactions energy: -109.484 where: short stacking energy: -50.315 Base-Backbone interact. energy: -0.433 local terms energy: -112.796736 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: 2.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -636.609287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.609287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.609287 (E_RNA) where: Base-Base interactions energy: -450.231 where: short stacking energy: -184.524 Base-Backbone interact. energy: -1.773 local terms energy: -184.604546 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -25.328 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: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -606.632656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.632656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.632656 (E_RNA) where: Base-Base interactions energy: -422.314 where: short stacking energy: -186.263 Base-Backbone interact. energy: -0.237 local terms energy: -184.081525 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -37.892 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -561.184914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.184914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.184914 (E_RNA) where: Base-Base interactions energy: -384.993 where: short stacking energy: -162.481 Base-Backbone interact. energy: -1.718 local terms energy: -174.473834 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -512.259741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.259741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.259741 (E_RNA) where: Base-Base interactions energy: -344.790 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.136 local terms energy: -167.334029 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -538.413631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.413631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.413631 (E_RNA) where: Base-Base interactions energy: -375.869 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.067 local terms energy: -162.477282 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -42.107 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: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -450.863071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.863071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.863071 (E_RNA) where: Base-Base interactions energy: -300.416 where: short stacking energy: -126.492 Base-Backbone interact. energy: -1.469 local terms energy: -148.977411 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -31.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -365.752120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.752120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.752120 (E_RNA) where: Base-Base interactions energy: -229.031 where: short stacking energy: -97.753 Base-Backbone interact. energy: -0.894 local terms energy: -135.827358 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -15.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -344.730267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.730267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.730267 (E_RNA) where: Base-Base interactions energy: -216.385 where: short stacking energy: -107.026 Base-Backbone interact. energy: 0.751 local terms energy: -129.096303 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -262.020719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.020719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.020719 (E_RNA) where: Base-Base interactions energy: -136.192 where: short stacking energy: -77.821 Base-Backbone interact. energy: -0.460 local terms energy: -125.368877 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -265.331119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.331119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.331119 (E_RNA) where: Base-Base interactions energy: -142.903 where: short stacking energy: -75.154 Base-Backbone interact. energy: 2.630 local terms energy: -125.058023 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -17.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -635.434575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.434575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.434575 (E_RNA) where: Base-Base interactions energy: -441.058 where: short stacking energy: -180.605 Base-Backbone interact. energy: -0.988 local terms energy: -193.387943 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -54.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -603.397579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.397579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.397579 (E_RNA) where: Base-Base interactions energy: -409.006 where: short stacking energy: -179.518 Base-Backbone interact. energy: -0.210 local terms energy: -194.181882 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -53.999 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: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -561.949361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.949361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.949361 (E_RNA) where: Base-Base interactions energy: -391.507 where: short stacking energy: -173.132 Base-Backbone interact. energy: -0.237 local terms energy: -170.205130 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -505.457168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.457168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.457168 (E_RNA) where: Base-Base interactions energy: -343.105 where: short stacking energy: -146.944 Base-Backbone interact. energy: -0.708 local terms energy: -161.643939 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -516.168904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.168904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.168904 (E_RNA) where: Base-Base interactions energy: -356.047 where: short stacking energy: -163.005 Base-Backbone interact. energy: -0.768 local terms energy: -159.354267 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -37.088 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -44.276 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: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -467.719188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.719188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.719188 (E_RNA) where: Base-Base interactions energy: -325.358 where: short stacking energy: -134.569 Base-Backbone interact. energy: -1.233 local terms energy: -141.128922 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -26.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -355.290931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.290931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.290931 (E_RNA) where: Base-Base interactions energy: -233.285 where: short stacking energy: -107.175 Base-Backbone interact. energy: 2.973 local terms energy: -124.979728 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -20.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -361.294510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.294510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.294510 (E_RNA) where: Base-Base interactions energy: -229.130 where: short stacking energy: -119.003 Base-Backbone interact. energy: 1.061 local terms energy: -133.225113 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -33.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -264.771914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.771914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.771914 (E_RNA) where: Base-Base interactions energy: -141.457 where: short stacking energy: -69.927 Base-Backbone interact. energy: -1.149 local terms energy: -122.166193 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -12.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -228.866785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.866785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.866785 (E_RNA) where: Base-Base interactions energy: -129.802 where: short stacking energy: -65.638 Base-Backbone interact. energy: -0.837 local terms energy: -98.227526 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -638.299094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.299094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.299094 (E_RNA) where: Base-Base interactions energy: -444.607 where: short stacking energy: -180.408 Base-Backbone interact. energy: -1.185 local terms energy: -192.506586 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -40.369 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -54.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -598.842726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.842726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.842726 (E_RNA) where: Base-Base interactions energy: -406.600 where: short stacking energy: -173.117 Base-Backbone interact. energy: -0.453 local terms energy: -191.790198 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -43.229 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -562.581990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.581990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.581990 (E_RNA) where: Base-Base interactions energy: -388.416 where: short stacking energy: -179.017 Base-Backbone interact. energy: -0.468 local terms energy: -173.698220 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -542.133317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.133317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.133317 (E_RNA) where: Base-Base interactions energy: -368.081 where: short stacking energy: -173.034 Base-Backbone interact. energy: -1.291 local terms energy: -172.760607 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -518.510658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.510658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.510658 (E_RNA) where: Base-Base interactions energy: -352.371 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.177 local terms energy: -165.961869 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -395.255465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.255465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.255465 (E_RNA) where: Base-Base interactions energy: -245.038 where: short stacking energy: -121.084 Base-Backbone interact. energy: 2.211 local terms energy: -152.428600 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -27.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -419.572729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.572729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.572729 (E_RNA) where: Base-Base interactions energy: -266.672 where: short stacking energy: -121.483 Base-Backbone interact. energy: -0.175 local terms energy: -152.725849 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -37.198 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: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -297.367438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.367438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.367438 (E_RNA) where: Base-Base interactions energy: -171.397 where: short stacking energy: -87.487 Base-Backbone interact. energy: -0.953 local terms energy: -125.017392 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -12.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -328.997046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.997046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.997046 (E_RNA) where: Base-Base interactions energy: -209.624 where: short stacking energy: -85.878 Base-Backbone interact. energy: -1.283 local terms energy: -118.089910 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -16.528 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: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -238.602885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.602885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.602885 (E_RNA) where: Base-Base interactions energy: -138.160 where: short stacking energy: -79.050 Base-Backbone interact. energy: -2.074 local terms energy: -98.369094 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -10.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -637.335281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.335281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.335281 (E_RNA) where: Base-Base interactions energy: -455.400 where: short stacking energy: -183.086 Base-Backbone interact. energy: -0.371 local terms energy: -181.564998 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -50.959 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: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -592.674913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.674913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.674913 (E_RNA) where: Base-Base interactions energy: -402.707 where: short stacking energy: -184.199 Base-Backbone interact. energy: -0.591 local terms energy: -189.377106 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -52.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -577.631524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.631524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.631524 (E_RNA) where: Base-Base interactions energy: -403.483 where: short stacking energy: -181.900 Base-Backbone interact. energy: -0.022 local terms energy: -174.127104 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -548.799342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.799342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.799342 (E_RNA) where: Base-Base interactions energy: -391.679 where: short stacking energy: -164.138 Base-Backbone interact. energy: -0.337 local terms energy: -156.782961 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -14.360 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: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -510.407805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.407805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.407805 (E_RNA) where: Base-Base interactions energy: -347.651 where: short stacking energy: -159.213 Base-Backbone interact. energy: -0.750 local terms energy: -162.006075 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -390.011504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.011504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.011504 (E_RNA) where: Base-Base interactions energy: -236.998 where: short stacking energy: -125.128 Base-Backbone interact. energy: 0.472 local terms energy: -153.486195 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -29.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -441.381526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.381526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.381526 (E_RNA) where: Base-Base interactions energy: -292.295 where: short stacking energy: -123.228 Base-Backbone interact. energy: -0.565 local terms energy: -148.521403 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -29.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -340.738118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.738118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.738118 (E_RNA) where: Base-Base interactions energy: -228.106 where: short stacking energy: -101.885 Base-Backbone interact. energy: 1.450 local terms energy: -114.081377 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -313.514940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.514940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.514940 (E_RNA) where: Base-Base interactions energy: -205.114 where: short stacking energy: -85.701 Base-Backbone interact. energy: -2.149 local terms energy: -106.251476 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -8.048 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: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -227.889780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.889780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.889780 (E_RNA) where: Base-Base interactions energy: -119.567 where: short stacking energy: -60.196 Base-Backbone interact. energy: -0.244 local terms energy: -108.079056 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -6.949 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: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -635.460231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.460231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.460231 (E_RNA) where: Base-Base interactions energy: -448.592 where: short stacking energy: -186.992 Base-Backbone interact. energy: -2.629 local terms energy: -184.238390 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -55.085 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: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -595.317047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.317047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.317047 (E_RNA) where: Base-Base interactions energy: -413.514 where: short stacking energy: -185.910 Base-Backbone interact. energy: -0.122 local terms energy: -181.680701 where: bonds (distance) C4'-P energy: -34.543 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -54.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -565.614510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.614510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.614510 (E_RNA) where: Base-Base interactions energy: -384.007 where: short stacking energy: -180.443 Base-Backbone interact. energy: -0.788 local terms energy: -180.819438 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -26.630 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: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -567.042965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.042965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.042965 (E_RNA) where: Base-Base interactions energy: -402.287 where: short stacking energy: -169.245 Base-Backbone interact. energy: -0.306 local terms energy: -164.449745 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -22.772 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: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -501.759547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.759547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.759547 (E_RNA) where: Base-Base interactions energy: -345.916 where: short stacking energy: -152.745 Base-Backbone interact. energy: -0.126 local terms energy: -155.716625 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -452.925772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.925772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.925772 (E_RNA) where: Base-Base interactions energy: -308.952 where: short stacking energy: -140.651 Base-Backbone interact. energy: -0.539 local terms energy: -143.434181 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -383.089326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.089326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.089326 (E_RNA) where: Base-Base interactions energy: -231.920 where: short stacking energy: -125.231 Base-Backbone interact. energy: 0.057 local terms energy: -151.225691 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -27.219 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: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -329.719696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.719696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.719696 (E_RNA) where: Base-Base interactions energy: -211.274 where: short stacking energy: -109.287 Base-Backbone interact. energy: 2.529 local terms energy: -120.975602 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -21.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -322.370027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.370027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.370027 (E_RNA) where: Base-Base interactions energy: -200.959 where: short stacking energy: -102.444 Base-Backbone interact. energy: -0.713 local terms energy: -120.697722 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -226.325671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.325671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.325671 (E_RNA) where: Base-Base interactions energy: -135.964 where: short stacking energy: -75.548 Base-Backbone interact. energy: 2.669 local terms energy: -93.031151 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -8.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -640.703668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.703668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.703668 (E_RNA) where: Base-Base interactions energy: -455.241 where: short stacking energy: -197.482 Base-Backbone interact. energy: -0.524 local terms energy: -184.938414 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -56.575 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: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -588.422947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.422947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.422947 (E_RNA) where: Base-Base interactions energy: -416.840 where: short stacking energy: -176.785 Base-Backbone interact. energy: -0.472 local terms energy: -171.110819 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -54.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -569.780181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.780181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.780181 (E_RNA) where: Base-Base interactions energy: -390.207 where: short stacking energy: -172.083 Base-Backbone interact. energy: -1.020 local terms energy: -178.553472 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -35.952 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -45.512 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: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -562.433659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.433659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.433659 (E_RNA) where: Base-Base interactions energy: -387.498 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.434 local terms energy: -174.501727 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -36.411 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -505.419244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.419244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.419244 (E_RNA) where: Base-Base interactions energy: -338.760 where: short stacking energy: -150.374 Base-Backbone interact. energy: -0.607 local terms energy: -166.051838 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -465.048721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.048721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.048721 (E_RNA) where: Base-Base interactions energy: -311.586 where: short stacking energy: -137.744 Base-Backbone interact. energy: -0.928 local terms energy: -152.534765 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -35.447 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: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -331.492802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.492802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.492802 (E_RNA) where: Base-Base interactions energy: -192.081 where: short stacking energy: -95.314 Base-Backbone interact. energy: -0.320 local terms energy: -139.091795 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -22.913 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: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -362.180578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.180578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.180578 (E_RNA) where: Base-Base interactions energy: -219.167 where: short stacking energy: -115.634 Base-Backbone interact. energy: 0.885 local terms energy: -143.898454 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -7.058 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: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -241.566335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.566335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.566335 (E_RNA) where: Base-Base interactions energy: -121.406 where: short stacking energy: -62.165 Base-Backbone interact. energy: -0.679 local terms energy: -119.481828 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -13.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -279.414096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.414096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.414096 (E_RNA) where: Base-Base interactions energy: -173.365 where: short stacking energy: -86.695 Base-Backbone interact. energy: -1.339 local terms energy: -104.709978 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -8.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -643.028115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.028115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.028115 (E_RNA) where: Base-Base interactions energy: -450.168 where: short stacking energy: -184.357 Base-Backbone interact. energy: -1.314 local terms energy: -191.546060 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -53.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -585.164475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.164475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.164475 (E_RNA) where: Base-Base interactions energy: -410.579 where: short stacking energy: -173.296 Base-Backbone interact. energy: -0.676 local terms energy: -173.909172 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -574.628994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.628994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.628994 (E_RNA) where: Base-Base interactions energy: -400.898 where: short stacking energy: -168.995 Base-Backbone interact. energy: 0.458 local terms energy: -174.189332 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -40.376 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: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -563.822309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.822309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.822309 (E_RNA) where: Base-Base interactions energy: -391.771 where: short stacking energy: -175.352 Base-Backbone interact. energy: -0.779 local terms energy: -171.271859 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -488.368368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.368368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.368368 (E_RNA) where: Base-Base interactions energy: -332.673 where: short stacking energy: -153.036 Base-Backbone interact. energy: -0.890 local terms energy: -154.805251 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -44.905 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: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -473.639540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.639540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.639540 (E_RNA) where: Base-Base interactions energy: -325.380 where: short stacking energy: -141.151 Base-Backbone interact. energy: 0.096 local terms energy: -148.355752 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -36.288 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: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -339.715376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.715376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.715376 (E_RNA) where: Base-Base interactions energy: -209.733 where: short stacking energy: -109.002 Base-Backbone interact. energy: -0.408 local terms energy: -129.573641 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -24.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -354.049940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.049940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.049940 (E_RNA) where: Base-Base interactions energy: -225.610 where: short stacking energy: -115.411 Base-Backbone interact. energy: -0.328 local terms energy: -128.112477 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -23.565 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: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -242.389475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.389475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.389475 (E_RNA) where: Base-Base interactions energy: -123.574 where: short stacking energy: -68.783 Base-Backbone interact. energy: 0.263 local terms energy: -119.078393 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -8.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -270.438560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.438560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.438560 (E_RNA) where: Base-Base interactions energy: -153.905 where: short stacking energy: -71.614 Base-Backbone interact. energy: 1.683 local terms energy: -118.217267 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -2.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -638.601886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.601886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.601886 (E_RNA) where: Base-Base interactions energy: -444.407 where: short stacking energy: -183.732 Base-Backbone interact. energy: -1.105 local terms energy: -193.090327 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -54.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -604.194258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.194258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.194258 (E_RNA) where: Base-Base interactions energy: -423.513 where: short stacking energy: -183.045 Base-Backbone interact. energy: -0.294 local terms energy: -180.387954 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -22.979 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: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -568.404243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.404243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.404243 (E_RNA) where: Base-Base interactions energy: -384.080 where: short stacking energy: -171.653 Base-Backbone interact. energy: -0.170 local terms energy: -184.153786 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -53.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -545.603697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.603697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.603697 (E_RNA) where: Base-Base interactions energy: -388.626 where: short stacking energy: -168.826 Base-Backbone interact. energy: -1.517 local terms energy: -155.461123 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -41.367 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: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -515.317757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.317757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.317757 (E_RNA) where: Base-Base interactions energy: -368.086 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.352 local terms energy: -146.879957 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -19.572 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: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -480.621121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.621121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.621121 (E_RNA) where: Base-Base interactions energy: -337.000 where: short stacking energy: -152.311 Base-Backbone interact. energy: -1.266 local terms energy: -142.355945 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -37.732 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: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -349.687975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.687975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.687975 (E_RNA) where: Base-Base interactions energy: -222.760 where: short stacking energy: -106.900 Base-Backbone interact. energy: -0.544 local terms energy: -126.383682 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -18.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -322.963715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.963715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.963715 (E_RNA) where: Base-Base interactions energy: -196.611 where: short stacking energy: -84.150 Base-Backbone interact. energy: -0.528 local terms energy: -125.824308 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -11.879 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: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -302.171554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.171554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.171554 (E_RNA) where: Base-Base interactions energy: -180.159 where: short stacking energy: -78.060 Base-Backbone interact. energy: -1.363 local terms energy: -120.649998 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -10.447 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: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -253.625490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.625490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.625490 (E_RNA) where: Base-Base interactions energy: -136.090 where: short stacking energy: -55.815 Base-Backbone interact. energy: -0.557 local terms energy: -116.978843 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -9.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -653.803744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.803744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.803744 (E_RNA) where: Base-Base interactions energy: -454.854 where: short stacking energy: -200.148 Base-Backbone interact. energy: -1.413 local terms energy: -197.535947 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -56.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -582.965357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.965357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.965357 (E_RNA) where: Base-Base interactions energy: -402.898 where: short stacking energy: -179.375 Base-Backbone interact. energy: -0.349 local terms energy: -179.717621 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -566.407133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.407133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.407133 (E_RNA) where: Base-Base interactions energy: -382.274 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.579 local terms energy: -183.554696 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -25.642 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: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -539.890863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.890863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.890863 (E_RNA) where: Base-Base interactions energy: -396.117 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.415 local terms energy: -143.358631 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -39.247 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: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -545.763655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.763655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.763655 (E_RNA) where: Base-Base interactions energy: -387.541 where: short stacking energy: -163.974 Base-Backbone interact. energy: -1.486 local terms energy: -156.736817 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -45.162 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: 201 Temperature: 1.150000 Total energy: -500.337359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.337359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.337359 (E_RNA) where: Base-Base interactions energy: -341.331 where: short stacking energy: -143.524 Base-Backbone interact. energy: -0.476 local terms energy: -158.530330 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -39.319 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -29.682 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: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -382.693207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.693207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.693207 (E_RNA) where: Base-Base interactions energy: -241.440 where: short stacking energy: -121.856 Base-Backbone interact. energy: -1.788 local terms energy: -139.465442 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -26.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -333.540043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.540043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.540043 (E_RNA) where: Base-Base interactions energy: -205.177 where: short stacking energy: -101.236 Base-Backbone interact. energy: -0.068 local terms energy: -128.294969 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -320.236165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.236165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.236165 (E_RNA) where: Base-Base interactions energy: -204.053 where: short stacking energy: -87.234 Base-Backbone interact. energy: 0.996 local terms energy: -117.179694 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -12.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -223.521700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.521700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.521700 (E_RNA) where: Base-Base interactions energy: -132.284 where: short stacking energy: -58.584 Base-Backbone interact. energy: -0.295 local terms energy: -90.942966 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -4.044 tors. eta vs tors. theta energy: -5.066 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: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -647.680879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.680879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.680879 (E_RNA) where: Base-Base interactions energy: -455.408 where: short stacking energy: -182.905 Base-Backbone interact. energy: -1.628 local terms energy: -190.644681 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -594.416931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.416931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.416931 (E_RNA) where: Base-Base interactions energy: -408.071 where: short stacking energy: -181.452 Base-Backbone interact. energy: -0.317 local terms energy: -186.029004 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -54.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -542.880296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.880296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.880296 (E_RNA) where: Base-Base interactions energy: -378.435 where: short stacking energy: -170.670 Base-Backbone interact. energy: 0.736 local terms energy: -165.181180 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -548.520492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.520492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.520492 (E_RNA) where: Base-Base interactions energy: -382.094 where: short stacking energy: -180.996 Base-Backbone interact. energy: -0.431 local terms energy: -165.995373 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -544.107147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.107147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.107147 (E_RNA) where: Base-Base interactions energy: -389.794 where: short stacking energy: -171.075 Base-Backbone interact. energy: -0.519 local terms energy: -153.794086 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -44.631 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: 202 Temperature: 1.150000 Total energy: -501.776050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.776050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.776050 (E_RNA) where: Base-Base interactions energy: -345.367 where: short stacking energy: -140.143 Base-Backbone interact. energy: -0.237 local terms energy: -156.172605 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -38.395 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: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -397.613759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.613759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.613759 (E_RNA) where: Base-Base interactions energy: -257.474 where: short stacking energy: -127.331 Base-Backbone interact. energy: -0.918 local terms energy: -139.222253 where: bonds (distance) C4'-P energy: -31.101 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -333.251829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.251829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.251829 (E_RNA) where: Base-Base interactions energy: -212.425 where: short stacking energy: -97.725 Base-Backbone interact. energy: -2.196 local terms energy: -118.631107 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -15.908 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: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -308.649390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.649390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.649390 (E_RNA) where: Base-Base interactions energy: -184.590 where: short stacking energy: -79.298 Base-Backbone interact. energy: -0.476 local terms energy: -123.583240 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -6.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -227.287870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.287870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.287870 (E_RNA) where: Base-Base interactions energy: -118.858 where: short stacking energy: -73.649 Base-Backbone interact. energy: -0.975 local terms energy: -107.454318 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -11.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -647.546501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.546501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.546501 (E_RNA) where: Base-Base interactions energy: -457.031 where: short stacking energy: -188.048 Base-Backbone interact. energy: -0.809 local terms energy: -189.706863 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -39.238 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -53.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -597.116908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.116908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.116908 (E_RNA) where: Base-Base interactions energy: -411.194 where: short stacking energy: -182.988 Base-Backbone interact. energy: -0.897 local terms energy: -185.025661 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -50.456 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: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -540.673294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.673294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.673294 (E_RNA) where: Base-Base interactions energy: -376.786 where: short stacking energy: -159.597 Base-Backbone interact. energy: -0.263 local terms energy: -163.624546 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -559.022385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.022385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.022385 (E_RNA) where: Base-Base interactions energy: -390.168 where: short stacking energy: -178.143 Base-Backbone interact. energy: -1.514 local terms energy: -167.340072 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -536.463043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.463043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.463043 (E_RNA) where: Base-Base interactions energy: -366.840 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.595 local terms energy: -169.027842 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -50.803 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: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -460.691054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.691054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.691054 (E_RNA) where: Base-Base interactions energy: -314.403 where: short stacking energy: -135.397 Base-Backbone interact. energy: 1.690 local terms energy: -147.977559 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -29.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -384.740614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.740614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.740614 (E_RNA) where: Base-Base interactions energy: -251.871 where: short stacking energy: -121.037 Base-Backbone interact. energy: -1.114 local terms energy: -131.755201 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -30.231 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: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -314.170412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.170412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.170412 (E_RNA) where: Base-Base interactions energy: -187.428 where: short stacking energy: -95.692 Base-Backbone interact. energy: -0.987 local terms energy: -125.755791 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -320.920747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.920747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.920747 (E_RNA) where: Base-Base interactions energy: -204.653 where: short stacking energy: -87.303 Base-Backbone interact. energy: 0.749 local terms energy: -117.016658 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -11.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -215.104861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.104861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.104861 (E_RNA) where: Base-Base interactions energy: -123.842 where: short stacking energy: -79.079 Base-Backbone interact. energy: -0.994 local terms energy: -90.269013 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -5.619 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: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -642.581103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.581103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.581103 (E_RNA) where: Base-Base interactions energy: -456.963 where: short stacking energy: -189.978 Base-Backbone interact. energy: -2.804 local terms energy: -182.814535 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -23.687 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: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -588.479014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.479014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.479014 (E_RNA) where: Base-Base interactions energy: -398.424 where: short stacking energy: -171.673 Base-Backbone interact. energy: -0.795 local terms energy: -189.259862 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -48.129 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: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -552.267738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.267738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.267738 (E_RNA) where: Base-Base interactions energy: -398.429 where: short stacking energy: -165.408 Base-Backbone interact. energy: -0.321 local terms energy: -153.517550 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -538.389360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.389360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.389360 (E_RNA) where: Base-Base interactions energy: -374.285 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.816 local terms energy: -163.288871 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -20.769 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: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -529.196299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.196299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.196299 (E_RNA) where: Base-Base interactions energy: -365.035 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.750 local terms energy: -163.411428 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -45.914 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: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -467.241425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.241425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.241425 (E_RNA) where: Base-Base interactions energy: -314.062 where: short stacking energy: -141.104 Base-Backbone interact. energy: 1.460 local terms energy: -154.639361 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -37.810 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: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -359.269006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.269006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.269006 (E_RNA) where: Base-Base interactions energy: -227.949 where: short stacking energy: -109.952 Base-Backbone interact. energy: -0.734 local terms energy: -130.585721 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -15.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -345.790699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.790699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.790699 (E_RNA) where: Base-Base interactions energy: -222.231 where: short stacking energy: -104.582 Base-Backbone interact. energy: -0.371 local terms energy: -123.188707 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -292.191608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.191608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.191608 (E_RNA) where: Base-Base interactions energy: -171.200 where: short stacking energy: -84.492 Base-Backbone interact. energy: -0.358 local terms energy: -120.633327 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -13.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -230.015930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.015930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.015930 (E_RNA) where: Base-Base interactions energy: -126.077 where: short stacking energy: -78.064 Base-Backbone interact. energy: -0.863 local terms energy: -103.076448 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -11.733 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -13.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -641.341434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.341434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.341434 (E_RNA) where: Base-Base interactions energy: -449.283 where: short stacking energy: -189.993 Base-Backbone interact. energy: -1.374 local terms energy: -190.683642 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -56.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -569.522477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.522477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.522477 (E_RNA) where: Base-Base interactions energy: -394.598 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.318 local terms energy: -174.605988 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -586.736436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.736436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.736436 (E_RNA) where: Base-Base interactions energy: -413.078 where: short stacking energy: -189.437 Base-Backbone interact. energy: -1.401 local terms energy: -172.257375 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -23.138 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: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -515.739978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.739978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.739978 (E_RNA) where: Base-Base interactions energy: -352.052 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.743 local terms energy: -162.944772 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -42.707 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: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -525.966966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.966966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.966966 (E_RNA) where: Base-Base interactions energy: -367.078 where: short stacking energy: -148.978 Base-Backbone interact. energy: -0.021 local terms energy: -158.868310 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -44.748 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: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -451.044164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.044164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.044164 (E_RNA) where: Base-Base interactions energy: -302.031 where: short stacking energy: -136.828 Base-Backbone interact. energy: 0.576 local terms energy: -149.589565 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -25.188 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: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -375.530158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.530158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.530158 (E_RNA) where: Base-Base interactions energy: -248.081 where: short stacking energy: -91.020 Base-Backbone interact. energy: 1.845 local terms energy: -129.293557 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -9.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -307.256297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.256297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.256297 (E_RNA) where: Base-Base interactions energy: -179.553 where: short stacking energy: -91.227 Base-Backbone interact. energy: -0.889 local terms energy: -126.814702 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -331.984088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.984088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.984088 (E_RNA) where: Base-Base interactions energy: -214.043 where: short stacking energy: -99.689 Base-Backbone interact. energy: -0.043 local terms energy: -117.897730 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -16.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -250.571059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.571059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.571059 (E_RNA) where: Base-Base interactions energy: -149.518 where: short stacking energy: -93.914 Base-Backbone interact. energy: -0.926 local terms energy: -100.126635 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -13.951 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: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -631.007753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.007753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.007753 (E_RNA) where: Base-Base interactions energy: -446.647 where: short stacking energy: -184.060 Base-Backbone interact. energy: -2.213 local terms energy: -182.147978 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -55.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -568.678516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.678516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.678516 (E_RNA) where: Base-Base interactions energy: -381.981 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.273 local terms energy: -186.424337 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -29.957 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: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -589.924192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.924192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.924192 (E_RNA) where: Base-Base interactions energy: -410.784 where: short stacking energy: -181.992 Base-Backbone interact. energy: 0.251 local terms energy: -179.390995 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -550.939340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.939340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.939340 (E_RNA) where: Base-Base interactions energy: -379.135 where: short stacking energy: -163.677 Base-Backbone interact. energy: 1.040 local terms energy: -172.844114 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -473.984444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.984444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.984444 (E_RNA) where: Base-Base interactions energy: -314.547 where: short stacking energy: -138.805 Base-Backbone interact. energy: -1.277 local terms energy: -158.159999 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -481.693024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.693024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.693024 (E_RNA) where: Base-Base interactions energy: -331.419 where: short stacking energy: -144.977 Base-Backbone interact. energy: 2.206 local terms energy: -152.480095 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -29.883 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: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -369.174731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.174731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.174731 (E_RNA) where: Base-Base interactions energy: -233.196 where: short stacking energy: -109.672 Base-Backbone interact. energy: -0.664 local terms energy: -135.315536 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -24.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -314.643165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.643165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.643165 (E_RNA) where: Base-Base interactions energy: -194.380 where: short stacking energy: -88.333 Base-Backbone interact. energy: -1.699 local terms energy: -118.563550 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -18.698 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: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -365.847620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.847620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.847620 (E_RNA) where: Base-Base interactions energy: -247.540 where: short stacking energy: -116.552 Base-Backbone interact. energy: -1.181 local terms energy: -117.126420 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -27.692 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: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -234.046759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.046759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.046759 (E_RNA) where: Base-Base interactions energy: -120.146 where: short stacking energy: -69.346 Base-Backbone interact. energy: -2.116 local terms energy: -111.784878 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -12.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -635.591723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.591723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.591723 (E_RNA) where: Base-Base interactions energy: -445.892 where: short stacking energy: -191.697 Base-Backbone interact. energy: -2.079 local terms energy: -187.621699 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -593.593531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.593531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.593531 (E_RNA) where: Base-Base interactions energy: -415.649 where: short stacking energy: -185.827 Base-Backbone interact. energy: -0.444 local terms energy: -177.500612 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -552.770163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.770163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.770163 (E_RNA) where: Base-Base interactions energy: -399.802 where: short stacking energy: -172.619 Base-Backbone interact. energy: 0.472 local terms energy: -153.439565 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -551.179304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.179304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.179304 (E_RNA) where: Base-Base interactions energy: -379.705 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.265 local terms energy: -171.210108 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -451.524648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.524648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.524648 (E_RNA) where: Base-Base interactions energy: -307.479 where: short stacking energy: -142.155 Base-Backbone interact. energy: -0.989 local terms energy: -143.056783 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -22.884 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: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -505.923744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.923744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.923744 (E_RNA) where: Base-Base interactions energy: -352.147 where: short stacking energy: -161.167 Base-Backbone interact. energy: -1.204 local terms energy: -152.573548 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -379.091706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.091706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.091706 (E_RNA) where: Base-Base interactions energy: -246.810 where: short stacking energy: -108.748 Base-Backbone interact. energy: 5.066 local terms energy: -137.347998 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -366.352258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.352258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.352258 (E_RNA) where: Base-Base interactions energy: -233.185 where: short stacking energy: -108.588 Base-Backbone interact. energy: -1.030 local terms energy: -132.137613 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -25.200 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: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -280.693015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.693015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.693015 (E_RNA) where: Base-Base interactions energy: -165.756 where: short stacking energy: -84.067 Base-Backbone interact. energy: -0.377 local terms energy: -114.560087 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -10.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -233.842361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.842361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.842361 (E_RNA) where: Base-Base interactions energy: -126.732 where: short stacking energy: -72.749 Base-Backbone interact. energy: 0.017 local terms energy: -107.127273 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -6.998 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: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -651.689477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.689477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.689477 (E_RNA) where: Base-Base interactions energy: -458.670 where: short stacking energy: -188.289 Base-Backbone interact. energy: -1.613 local terms energy: -191.405762 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -31.083 tors. eta vs tors. theta energy: -55.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -581.315959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.315959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.315959 (E_RNA) where: Base-Base interactions energy: -402.068 where: short stacking energy: -180.863 Base-Backbone interact. energy: -0.894 local terms energy: -178.353469 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -25.388 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: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -572.770533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.770533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.770533 (E_RNA) where: Base-Base interactions energy: -396.663 where: short stacking energy: -155.231 Base-Backbone interact. energy: -0.772 local terms energy: -175.335396 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -539.905416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.905416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.905416 (E_RNA) where: Base-Base interactions energy: -359.618 where: short stacking energy: -160.833 Base-Backbone interact. energy: 0.966 local terms energy: -181.253635 where: bonds (distance) C4'-P energy: -34.075 bonds (distance) P-C4' energy: -35.876 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -513.284642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.284642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.284642 (E_RNA) where: Base-Base interactions energy: -353.852 where: short stacking energy: -145.918 Base-Backbone interact. energy: -0.829 local terms energy: -158.603246 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -453.213302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.213302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.213302 (E_RNA) where: Base-Base interactions energy: -299.165 where: short stacking energy: -134.615 Base-Backbone interact. energy: -1.225 local terms energy: -152.822958 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -35.871 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: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -379.948390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.948390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.948390 (E_RNA) where: Base-Base interactions energy: -246.670 where: short stacking energy: -127.515 Base-Backbone interact. energy: 0.904 local terms energy: -134.182407 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -33.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -375.307435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.307435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.307435 (E_RNA) where: Base-Base interactions energy: -237.661 where: short stacking energy: -100.174 Base-Backbone interact. energy: -0.871 local terms energy: -136.775310 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -22.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -297.137752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.137752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.137752 (E_RNA) where: Base-Base interactions energy: -177.108 where: short stacking energy: -85.002 Base-Backbone interact. energy: 1.696 local terms energy: -121.725489 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -19.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -245.566580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.566580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.566580 (E_RNA) where: Base-Base interactions energy: -142.277 where: short stacking energy: -73.470 Base-Backbone interact. energy: 1.469 local terms energy: -104.757845 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -10.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -631.771663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.771663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.771663 (E_RNA) where: Base-Base interactions energy: -453.401 where: short stacking energy: -188.002 Base-Backbone interact. energy: -1.591 local terms energy: -176.779008 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -53.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -575.954966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.954966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.954966 (E_RNA) where: Base-Base interactions energy: -397.440 where: short stacking energy: -178.419 Base-Backbone interact. energy: -0.551 local terms energy: -177.963273 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -564.155671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.155671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.155671 (E_RNA) where: Base-Base interactions energy: -388.337 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.014 local terms energy: -175.804473 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -23.673 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: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -533.741329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.741329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.741329 (E_RNA) where: Base-Base interactions energy: -366.796 where: short stacking energy: -158.435 Base-Backbone interact. energy: -0.023 local terms energy: -166.922199 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -46.914 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: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -514.009621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.009621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.009621 (E_RNA) where: Base-Base interactions energy: -365.538 where: short stacking energy: -147.356 Base-Backbone interact. energy: -0.292 local terms energy: -148.179212 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -469.818545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.818545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.818545 (E_RNA) where: Base-Base interactions energy: -312.367 where: short stacking energy: -146.013 Base-Backbone interact. energy: -1.239 local terms energy: -156.212156 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -35.748 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: 209 Temperature: 1.200000 Total energy: -385.774646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.774646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.774646 (E_RNA) where: Base-Base interactions energy: -257.644 where: short stacking energy: -126.071 Base-Backbone interact. energy: 0.017 local terms energy: -128.147734 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -31.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -386.414599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.414599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.414599 (E_RNA) where: Base-Base interactions energy: -236.534 where: short stacking energy: -111.980 Base-Backbone interact. energy: -1.727 local terms energy: -148.153858 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -21.802 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: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -293.475623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.475623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.475623 (E_RNA) where: Base-Base interactions energy: -193.345 where: short stacking energy: -86.703 Base-Backbone interact. energy: -0.464 local terms energy: -99.666974 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -15.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -244.200449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.200449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.200449 (E_RNA) where: Base-Base interactions energy: -131.869 where: short stacking energy: -69.159 Base-Backbone interact. energy: -1.821 local terms energy: -110.509657 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -11.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -624.757357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.757357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.757357 (E_RNA) where: Base-Base interactions energy: -435.967 where: short stacking energy: -174.334 Base-Backbone interact. energy: -1.227 local terms energy: -187.563122 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -38.311 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -25.204 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: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -595.042813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.042813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.042813 (E_RNA) where: Base-Base interactions energy: -409.109 where: short stacking energy: -183.606 Base-Backbone interact. energy: 0.275 local terms energy: -186.208944 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -565.039602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.039602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.039602 (E_RNA) where: Base-Base interactions energy: -381.046 where: short stacking energy: -172.409 Base-Backbone interact. energy: -0.463 local terms energy: -183.530734 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -52.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -558.138801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.138801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.138801 (E_RNA) where: Base-Base interactions energy: -381.910 where: short stacking energy: -171.316 Base-Backbone interact. energy: -0.068 local terms energy: -176.160083 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -39.267 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -500.519744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.519744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.519744 (E_RNA) where: Base-Base interactions energy: -352.803 where: short stacking energy: -140.934 Base-Backbone interact. energy: -0.361 local terms energy: -147.355678 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -39.945 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: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -462.391610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.391610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.391610 (E_RNA) where: Base-Base interactions energy: -315.683 where: short stacking energy: -144.183 Base-Backbone interact. energy: -0.795 local terms energy: -145.914421 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -384.294636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.294636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.294636 (E_RNA) where: Base-Base interactions energy: -249.946 where: short stacking energy: -113.428 Base-Backbone interact. energy: -0.786 local terms energy: -133.563025 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -359.458142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.458142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.458142 (E_RNA) where: Base-Base interactions energy: -230.160 where: short stacking energy: -108.748 Base-Backbone interact. energy: -1.231 local terms energy: -128.066795 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -325.670525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.670525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.670525 (E_RNA) where: Base-Base interactions energy: -189.660 where: short stacking energy: -88.667 Base-Backbone interact. energy: -0.624 local terms energy: -135.386565 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -22.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -241.907511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.907511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.907511 (E_RNA) where: Base-Base interactions energy: -128.086 where: short stacking energy: -70.657 Base-Backbone interact. energy: -0.486 local terms energy: -113.335210 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -0.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -627.682113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.682113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.682113 (E_RNA) where: Base-Base interactions energy: -429.059 where: short stacking energy: -184.212 Base-Backbone interact. energy: -0.657 local terms energy: -197.966454 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -29.763 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: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -582.194782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.194782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.194782 (E_RNA) where: Base-Base interactions energy: -391.451 where: short stacking energy: -175.603 Base-Backbone interact. energy: -0.139 local terms energy: -190.604615 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -582.130323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.130323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.130323 (E_RNA) where: Base-Base interactions energy: -407.089 where: short stacking energy: -169.940 Base-Backbone interact. energy: -0.927 local terms energy: -174.113763 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -45.970 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: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -543.783436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.783436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.783436 (E_RNA) where: Base-Base interactions energy: -390.190 where: short stacking energy: -168.061 Base-Backbone interact. energy: 0.345 local terms energy: -153.938547 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -531.851891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.851891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.851891 (E_RNA) where: Base-Base interactions energy: -371.287 where: short stacking energy: -164.866 Base-Backbone interact. energy: 0.359 local terms energy: -160.923519 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -441.111209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.111209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.111209 (E_RNA) where: Base-Base interactions energy: -291.905 where: short stacking energy: -126.008 Base-Backbone interact. energy: -1.065 local terms energy: -148.141175 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -31.871 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: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -381.546891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.546891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.546891 (E_RNA) where: Base-Base interactions energy: -265.687 where: short stacking energy: -101.758 Base-Backbone interact. energy: -2.156 local terms energy: -113.703396 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -13.484 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: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -370.796318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.796318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.796318 (E_RNA) where: Base-Base interactions energy: -254.269 where: short stacking energy: -115.252 Base-Backbone interact. energy: 0.157 local terms energy: -116.684198 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -316.799251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.799251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.799251 (E_RNA) where: Base-Base interactions energy: -211.494 where: short stacking energy: -91.287 Base-Backbone interact. energy: 0.762 local terms energy: -106.067536 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -13.499 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: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -222.498992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.498992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.498992 (E_RNA) where: Base-Base interactions energy: -114.110 where: short stacking energy: -57.342 Base-Backbone interact. energy: -0.714 local terms energy: -107.675387 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: 5.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -645.624453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.624453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.624453 (E_RNA) where: Base-Base interactions energy: -460.291 where: short stacking energy: -188.002 Base-Backbone interact. energy: -1.765 local terms energy: -183.568367 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -53.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -572.931732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.931732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.931732 (E_RNA) where: Base-Base interactions energy: -395.705 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.873 local terms energy: -176.353031 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -45.934 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: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -581.943427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.943427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.943427 (E_RNA) where: Base-Base interactions energy: -401.885 where: short stacking energy: -176.643 Base-Backbone interact. energy: 0.895 local terms energy: -180.954013 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -544.605103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.605103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.605103 (E_RNA) where: Base-Base interactions energy: -377.500 where: short stacking energy: -150.806 Base-Backbone interact. energy: -0.821 local terms energy: -166.283940 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -531.486689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.486689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.486689 (E_RNA) where: Base-Base interactions energy: -366.946 where: short stacking energy: -159.952 Base-Backbone interact. energy: -0.406 local terms energy: -164.134108 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -464.028508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.028508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.028508 (E_RNA) where: Base-Base interactions energy: -311.789 where: short stacking energy: -144.967 Base-Backbone interact. energy: -0.713 local terms energy: -151.526848 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -404.556625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.556625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.556625 (E_RNA) where: Base-Base interactions energy: -254.560 where: short stacking energy: -122.783 Base-Backbone interact. energy: -1.921 local terms energy: -148.075707 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -17.384 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: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -346.189400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.189400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.189400 (E_RNA) where: Base-Base interactions energy: -215.161 where: short stacking energy: -94.996 Base-Backbone interact. energy: -0.912 local terms energy: -130.116395 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -22.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -313.846332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.846332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.846332 (E_RNA) where: Base-Base interactions energy: -201.611 where: short stacking energy: -105.813 Base-Backbone interact. energy: -0.439 local terms energy: -111.796905 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -19.546 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: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -235.094776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.094776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.094776 (E_RNA) where: Base-Base interactions energy: -131.893 where: short stacking energy: -68.546 Base-Backbone interact. energy: -0.636 local terms energy: -102.565942 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -13.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -646.253239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.253239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.253239 (E_RNA) where: Base-Base interactions energy: -450.187 where: short stacking energy: -188.234 Base-Backbone interact. energy: -1.720 local terms energy: -194.346597 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -54.608 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: 213 Temperature: 0.950000 Total energy: -583.848588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.848588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.848588 (E_RNA) where: Base-Base interactions energy: -396.776 where: short stacking energy: -180.987 Base-Backbone interact. energy: -0.178 local terms energy: -186.894063 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -39.952 flat angles P-C4'-P energy: -24.975 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: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -565.294972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.294972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.294972 (E_RNA) where: Base-Base interactions energy: -399.001 where: short stacking energy: -181.801 Base-Backbone interact. energy: -0.130 local terms energy: -166.163655 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -532.856436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.856436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.856436 (E_RNA) where: Base-Base interactions energy: -379.984 where: short stacking energy: -166.200 Base-Backbone interact. energy: -0.068 local terms energy: -152.804042 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -530.738272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.738272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.738272 (E_RNA) where: Base-Base interactions energy: -383.693 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.060 local terms energy: -146.985359 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -36.214 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: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -460.774119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.774119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.774119 (E_RNA) where: Base-Base interactions energy: -309.944 where: short stacking energy: -133.078 Base-Backbone interact. energy: 0.071 local terms energy: -150.901131 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -413.203860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.203860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.203860 (E_RNA) where: Base-Base interactions energy: -276.819 where: short stacking energy: -128.309 Base-Backbone interact. energy: -1.856 local terms energy: -134.528780 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -22.393 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: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -353.072820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.072820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.072820 (E_RNA) where: Base-Base interactions energy: -222.167 where: short stacking energy: -112.314 Base-Backbone interact. energy: -0.735 local terms energy: -130.170481 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -19.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -352.899879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.899879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.899879 (E_RNA) where: Base-Base interactions energy: -218.897 where: short stacking energy: -111.632 Base-Backbone interact. energy: 0.410 local terms energy: -134.412842 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -224.596906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.596906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.596906 (E_RNA) where: Base-Base interactions energy: -111.453 where: short stacking energy: -60.598 Base-Backbone interact. energy: -0.831 local terms energy: -112.312643 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -4.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -641.273818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.273818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.273818 (E_RNA) where: Base-Base interactions energy: -455.048 where: short stacking energy: -192.002 Base-Backbone interact. energy: -1.651 local terms energy: -184.574252 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -24.513 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: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -577.410371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.410371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.410371 (E_RNA) where: Base-Base interactions energy: -389.881 where: short stacking energy: -180.770 Base-Backbone interact. energy: -1.141 local terms energy: -186.388657 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -32.765 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: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -540.603773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.603773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.603773 (E_RNA) where: Base-Base interactions energy: -362.587 where: short stacking energy: -156.880 Base-Backbone interact. energy: -0.821 local terms energy: -177.195956 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -576.379374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.379374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.379374 (E_RNA) where: Base-Base interactions energy: -409.128 where: short stacking energy: -186.974 Base-Backbone interact. energy: -0.013 local terms energy: -167.238285 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -17.114 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: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -530.337202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.337202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.337202 (E_RNA) where: Base-Base interactions energy: -367.660 where: short stacking energy: -151.303 Base-Backbone interact. energy: 0.581 local terms energy: -163.257537 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -34.281 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: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -460.783734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.783734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.783734 (E_RNA) where: Base-Base interactions energy: -313.306 where: short stacking energy: -132.964 Base-Backbone interact. energy: -1.001 local terms energy: -146.476244 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -31.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -387.001241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.001241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.001241 (E_RNA) where: Base-Base interactions energy: -262.319 where: short stacking energy: -124.483 Base-Backbone interact. energy: -1.324 local terms energy: -123.358890 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -25.863 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: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -346.998557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.998557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.998557 (E_RNA) where: Base-Base interactions energy: -213.981 where: short stacking energy: -109.297 Base-Backbone interact. energy: -0.256 local terms energy: -132.762177 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -24.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -293.712856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.712856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.712856 (E_RNA) where: Base-Base interactions energy: -178.933 where: short stacking energy: -86.152 Base-Backbone interact. energy: 0.730 local terms energy: -115.509723 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -15.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -255.720249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.720249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.720249 (E_RNA) where: Base-Base interactions energy: -138.802 where: short stacking energy: -75.553 Base-Backbone interact. energy: -0.358 local terms energy: -116.560616 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -9.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -632.633704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.633704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.633704 (E_RNA) where: Base-Base interactions energy: -446.036 where: short stacking energy: -195.555 Base-Backbone interact. energy: -2.606 local terms energy: -183.991343 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -51.224 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: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -574.985619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.985619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.985619 (E_RNA) where: Base-Base interactions energy: -396.708 where: short stacking energy: -176.285 Base-Backbone interact. energy: -0.463 local terms energy: -177.814542 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -46.934 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: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -564.072866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.072866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.072866 (E_RNA) where: Base-Base interactions energy: -381.501 where: short stacking energy: -181.423 Base-Backbone interact. energy: -0.106 local terms energy: -182.465846 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -54.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -569.024406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.024406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.024406 (E_RNA) where: Base-Base interactions energy: -400.875 where: short stacking energy: -173.701 Base-Backbone interact. energy: -0.858 local terms energy: -167.291317 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -48.805 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: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -534.057662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.057662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.057662 (E_RNA) where: Base-Base interactions energy: -358.312 where: short stacking energy: -145.982 Base-Backbone interact. energy: 0.006 local terms energy: -175.751339 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -41.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -431.045846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.045846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.045846 (E_RNA) where: Base-Base interactions energy: -285.449 where: short stacking energy: -130.355 Base-Backbone interact. energy: -0.396 local terms energy: -145.200151 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -27.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -389.658259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.658259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.658259 (E_RNA) where: Base-Base interactions energy: -245.673 where: short stacking energy: -125.401 Base-Backbone interact. energy: -1.415 local terms energy: -142.570801 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -17.338 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: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -370.602163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.602163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.602163 (E_RNA) where: Base-Base interactions energy: -228.863 where: short stacking energy: -104.122 Base-Backbone interact. energy: -0.410 local terms energy: -141.328635 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -301.248601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.248601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.248601 (E_RNA) where: Base-Base interactions energy: -195.568 where: short stacking energy: -97.068 Base-Backbone interact. energy: 1.797 local terms energy: -107.477662 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -12.399 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: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -225.763246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.763246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.763246 (E_RNA) where: Base-Base interactions energy: -109.745 where: short stacking energy: -52.447 Base-Backbone interact. energy: -0.385 local terms energy: -115.633472 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -1.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -643.527663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.527663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.527663 (E_RNA) where: Base-Base interactions energy: -455.620 where: short stacking energy: -194.856 Base-Backbone interact. energy: -0.652 local terms energy: -187.256115 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -56.974 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: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -571.390968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.390968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.390968 (E_RNA) where: Base-Base interactions energy: -398.943 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.838 local terms energy: -171.610069 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -48.468 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: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -591.300840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.300840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.300840 (E_RNA) where: Base-Base interactions energy: -411.371 where: short stacking energy: -179.135 Base-Backbone interact. energy: 0.354 local terms energy: -180.283815 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -26.878 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: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -558.450773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.450773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.450773 (E_RNA) where: Base-Base interactions energy: -378.876 where: short stacking energy: -168.084 Base-Backbone interact. energy: -0.098 local terms energy: -179.476581 where: bonds (distance) C4'-P energy: -35.429 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -524.896241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.896241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.896241 (E_RNA) where: Base-Base interactions energy: -357.383 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.266 local terms energy: -167.246762 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -39.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -457.400529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.400529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.400529 (E_RNA) where: Base-Base interactions energy: -304.349 where: short stacking energy: -138.445 Base-Backbone interact. energy: -0.800 local terms energy: -152.251075 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -370.068057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.068057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.068057 (E_RNA) where: Base-Base interactions energy: -234.833 where: short stacking energy: -119.854 Base-Backbone interact. energy: 1.333 local terms energy: -136.568824 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -20.488 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: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -356.023090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.023090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.023090 (E_RNA) where: Base-Base interactions energy: -227.450 where: short stacking energy: -112.145 Base-Backbone interact. energy: -0.943 local terms energy: -127.629938 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -24.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -233.100772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.100772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.100772 (E_RNA) where: Base-Base interactions energy: -123.807 where: short stacking energy: -54.084 Base-Backbone interact. energy: -1.055 local terms energy: -108.238965 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -3.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -320.400469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.400469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.400469 (E_RNA) where: Base-Base interactions energy: -191.514 where: short stacking energy: -88.901 Base-Backbone interact. energy: -0.466 local terms energy: -128.420891 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -9.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -645.368085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.368085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.368085 (E_RNA) where: Base-Base interactions energy: -460.853 where: short stacking energy: -195.268 Base-Backbone interact. energy: -1.385 local terms energy: -183.130169 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -55.107 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: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -605.640363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.640363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.640363 (E_RNA) where: Base-Base interactions energy: -417.782 where: short stacking energy: -184.776 Base-Backbone interact. energy: -0.453 local terms energy: -187.405898 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -55.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -559.686849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.686849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.686849 (E_RNA) where: Base-Base interactions energy: -396.582 where: short stacking energy: -169.627 Base-Backbone interact. energy: -0.441 local terms energy: -162.663902 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -518.809470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.809470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.809470 (E_RNA) where: Base-Base interactions energy: -347.424 where: short stacking energy: -154.795 Base-Backbone interact. energy: -0.108 local terms energy: -171.277487 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -20.413 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: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -537.615405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.615405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.615405 (E_RNA) where: Base-Base interactions energy: -389.244 where: short stacking energy: -151.941 Base-Backbone interact. energy: -0.891 local terms energy: -147.479881 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -16.523 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: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -446.819133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.819133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.819133 (E_RNA) where: Base-Base interactions energy: -298.086 where: short stacking energy: -127.886 Base-Backbone interact. energy: 1.405 local terms energy: -150.137914 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -387.862847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.862847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.862847 (E_RNA) where: Base-Base interactions energy: -255.865 where: short stacking energy: -98.796 Base-Backbone interact. energy: -0.861 local terms energy: -131.137331 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -34.377 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -19.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -357.740904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.740904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.740904 (E_RNA) where: Base-Base interactions energy: -242.807 where: short stacking energy: -107.522 Base-Backbone interact. energy: -1.318 local terms energy: -113.616524 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -21.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -261.796088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.796088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.796088 (E_RNA) where: Base-Base interactions energy: -144.338 where: short stacking energy: -79.988 Base-Backbone interact. energy: -0.435 local terms energy: -117.022563 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -7.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -285.610928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.610928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.610928 (E_RNA) where: Base-Base interactions energy: -171.183 where: short stacking energy: -75.086 Base-Backbone interact. energy: -1.633 local terms energy: -112.794734 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -12.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -641.191357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.191357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.191357 (E_RNA) where: Base-Base interactions energy: -443.419 where: short stacking energy: -187.460 Base-Backbone interact. energy: -1.745 local terms energy: -196.027717 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -55.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -594.871973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.871973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.871973 (E_RNA) where: Base-Base interactions energy: -420.126 where: short stacking energy: -193.378 Base-Backbone interact. energy: -0.057 local terms energy: -174.688530 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -39.607 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -55.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -559.162388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.162388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.162388 (E_RNA) where: Base-Base interactions energy: -384.907 where: short stacking energy: -165.231 Base-Backbone interact. energy: -0.318 local terms energy: -173.937357 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -18.285 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: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -543.637443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.637443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.637443 (E_RNA) where: Base-Base interactions energy: -369.162 where: short stacking energy: -170.114 Base-Backbone interact. energy: -0.406 local terms energy: -174.069867 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -529.300139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.300139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.300139 (E_RNA) where: Base-Base interactions energy: -381.192 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.288 local terms energy: -147.820412 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -438.279587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.279587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.279587 (E_RNA) where: Base-Base interactions energy: -278.996 where: short stacking energy: -129.882 Base-Backbone interact. energy: -0.285 local terms energy: -158.998290 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -383.637503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.637503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.637503 (E_RNA) where: Base-Base interactions energy: -227.855 where: short stacking energy: -108.758 Base-Backbone interact. energy: 0.462 local terms energy: -156.244051 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -31.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -347.823770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.823770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.823770 (E_RNA) where: Base-Base interactions energy: -230.530 where: short stacking energy: -109.007 Base-Backbone interact. energy: 4.394 local terms energy: -121.687554 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -16.659 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: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -287.716537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.716537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.716537 (E_RNA) where: Base-Base interactions energy: -171.093 where: short stacking energy: -82.543 Base-Backbone interact. energy: 1.177 local terms energy: -117.800064 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -13.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -230.359506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.359506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.359506 (E_RNA) where: Base-Base interactions energy: -130.696 where: short stacking energy: -72.473 Base-Backbone interact. energy: -0.340 local terms energy: -99.323981 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -9.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -644.811268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.811268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.811268 (E_RNA) where: Base-Base interactions energy: -449.269 where: short stacking energy: -193.874 Base-Backbone interact. energy: -2.218 local terms energy: -193.324127 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -53.370 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: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -591.252229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.252229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.252229 (E_RNA) where: Base-Base interactions energy: -403.605 where: short stacking energy: -186.609 Base-Backbone interact. energy: -0.005 local terms energy: -187.642406 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -53.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -565.816737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.816737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.816737 (E_RNA) where: Base-Base interactions energy: -382.417 where: short stacking energy: -172.190 Base-Backbone interact. energy: -0.311 local terms energy: -183.088630 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -540.348743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.348743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.348743 (E_RNA) where: Base-Base interactions energy: -374.669 where: short stacking energy: -156.375 Base-Backbone interact. energy: -0.839 local terms energy: -164.840310 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -42.785 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: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -501.205654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.205654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.205654 (E_RNA) where: Base-Base interactions energy: -338.024 where: short stacking energy: -146.068 Base-Backbone interact. energy: -1.091 local terms energy: -162.091182 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -408.127409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.127409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.127409 (E_RNA) where: Base-Base interactions energy: -254.277 where: short stacking energy: -123.894 Base-Backbone interact. energy: -0.105 local terms energy: -153.745057 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -33.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -411.127866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.127866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.127866 (E_RNA) where: Base-Base interactions energy: -267.445 where: short stacking energy: -117.963 Base-Backbone interact. energy: -0.271 local terms energy: -143.412787 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -28.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -317.147421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.147421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.147421 (E_RNA) where: Base-Base interactions energy: -207.453 where: short stacking energy: -106.503 Base-Backbone interact. energy: 0.887 local terms energy: -110.581226 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -15.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -343.438327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.438327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.438327 (E_RNA) where: Base-Base interactions energy: -224.798 where: short stacking energy: -103.906 Base-Backbone interact. energy: -1.138 local terms energy: -117.502708 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -13.742 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: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -233.649150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.649150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.649150 (E_RNA) where: Base-Base interactions energy: -130.903 where: short stacking energy: -74.590 Base-Backbone interact. energy: -0.334 local terms energy: -102.411868 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -5.768 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: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -632.633618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.633618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.633618 (E_RNA) where: Base-Base interactions energy: -439.652 where: short stacking energy: -192.263 Base-Backbone interact. energy: -0.002 local terms energy: -192.979537 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -55.550 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: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -598.190324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.190324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.190324 (E_RNA) where: Base-Base interactions energy: -407.203 where: short stacking energy: -182.910 Base-Backbone interact. energy: -0.441 local terms energy: -190.546147 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -29.234 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: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -559.693012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.693012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.693012 (E_RNA) where: Base-Base interactions energy: -389.228 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.294 local terms energy: -170.171160 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -25.115 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: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -538.181029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.181029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.181029 (E_RNA) where: Base-Base interactions energy: -374.926 where: short stacking energy: -157.418 Base-Backbone interact. energy: -0.191 local terms energy: -163.063575 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -498.495197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.495197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.495197 (E_RNA) where: Base-Base interactions energy: -329.002 where: short stacking energy: -156.816 Base-Backbone interact. energy: -0.228 local terms energy: -169.264835 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -39.158 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: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -411.229094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.229094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.229094 (E_RNA) where: Base-Base interactions energy: -248.956 where: short stacking energy: -120.108 Base-Backbone interact. energy: 0.181 local terms energy: -162.454620 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -27.939 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: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -322.791152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.791152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.791152 (E_RNA) where: Base-Base interactions energy: -199.502 where: short stacking energy: -91.836 Base-Backbone interact. energy: -2.127 local terms energy: -121.162181 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -12.440 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: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -409.013923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.013923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.013923 (E_RNA) where: Base-Base interactions energy: -262.313 where: short stacking energy: -128.575 Base-Backbone interact. energy: -0.296 local terms energy: -146.404466 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -346.726250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.726250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.726250 (E_RNA) where: Base-Base interactions energy: -218.420 where: short stacking energy: -118.204 Base-Backbone interact. energy: -0.159 local terms energy: -128.147926 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -28.275 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: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -217.111973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.111973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.111973 (E_RNA) where: Base-Base interactions energy: -114.126 where: short stacking energy: -60.033 Base-Backbone interact. energy: -0.465 local terms energy: -102.521399 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -6.546 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: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -643.175982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.175982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.175982 (E_RNA) where: Base-Base interactions energy: -446.731 where: short stacking energy: -183.400 Base-Backbone interact. energy: -3.791 local terms energy: -192.654542 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -52.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -607.886837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.886837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.886837 (E_RNA) where: Base-Base interactions energy: -411.957 where: short stacking energy: -189.707 Base-Backbone interact. energy: -0.033 local terms energy: -195.897222 where: bonds (distance) C4'-P energy: -37.549 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -52.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -540.568563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.568563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.568563 (E_RNA) where: Base-Base interactions energy: -370.690 where: short stacking energy: -153.909 Base-Backbone interact. energy: -0.284 local terms energy: -169.594031 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -45.178 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: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -537.217284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.217284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.217284 (E_RNA) where: Base-Base interactions energy: -376.640 where: short stacking energy: -163.516 Base-Backbone interact. energy: -0.074 local terms energy: -160.502975 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -489.777534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.777534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.777534 (E_RNA) where: Base-Base interactions energy: -328.661 where: short stacking energy: -139.079 Base-Backbone interact. energy: -0.185 local terms energy: -160.931171 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -19.686 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: 221 Temperature: 1.150000 Total energy: -393.155429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.155429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.155429 (E_RNA) where: Base-Base interactions energy: -252.998 where: short stacking energy: -124.922 Base-Backbone interact. energy: -1.661 local terms energy: -138.495742 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -349.890734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.890734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.890734 (E_RNA) where: Base-Base interactions energy: -210.970 where: short stacking energy: -119.364 Base-Backbone interact. energy: -1.243 local terms energy: -137.678350 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -23.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -403.710758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.710758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.710758 (E_RNA) where: Base-Base interactions energy: -260.820 where: short stacking energy: -116.497 Base-Backbone interact. energy: 1.278 local terms energy: -144.168976 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -34.907 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -24.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -329.229997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.229997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.229997 (E_RNA) where: Base-Base interactions energy: -194.852 where: short stacking energy: -95.009 Base-Backbone interact. energy: -0.179 local terms energy: -134.198970 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -24.991 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: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -230.185566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.185566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.185566 (E_RNA) where: Base-Base interactions energy: -114.643 where: short stacking energy: -63.314 Base-Backbone interact. energy: 1.420 local terms energy: -116.961873 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -10.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -635.021924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.021924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.021924 (E_RNA) where: Base-Base interactions energy: -453.399 where: short stacking energy: -189.137 Base-Backbone interact. energy: -1.579 local terms energy: -180.044060 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -52.145 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: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -599.358696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.358696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.358696 (E_RNA) where: Base-Base interactions energy: -410.175 where: short stacking energy: -184.332 Base-Backbone interact. energy: -1.271 local terms energy: -187.912477 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -55.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -560.658644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.658644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.658644 (E_RNA) where: Base-Base interactions energy: -391.345 where: short stacking energy: -168.259 Base-Backbone interact. energy: -0.472 local terms energy: -168.841501 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -45.861 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: 222 Temperature: 1.050000 Total energy: -555.167652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.167652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.167652 (E_RNA) where: Base-Base interactions energy: -383.889 where: short stacking energy: -158.266 Base-Backbone interact. energy: 1.627 local terms energy: -172.905488 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -41.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -488.774686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.774686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.774686 (E_RNA) where: Base-Base interactions energy: -333.243 where: short stacking energy: -143.400 Base-Backbone interact. energy: 1.381 local terms energy: -156.912609 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -399.460665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.460665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.460665 (E_RNA) where: Base-Base interactions energy: -248.616 where: short stacking energy: -129.605 Base-Backbone interact. energy: -0.546 local terms energy: -150.298627 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -436.015186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.015186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.015186 (E_RNA) where: Base-Base interactions energy: -289.024 where: short stacking energy: -139.352 Base-Backbone interact. energy: -1.099 local terms energy: -145.891590 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -30.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -323.752252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.752252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.752252 (E_RNA) where: Base-Base interactions energy: -207.980 where: short stacking energy: -91.184 Base-Backbone interact. energy: -0.368 local terms energy: -115.404512 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -16.974 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: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -346.140066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.140066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.140066 (E_RNA) where: Base-Base interactions energy: -221.515 where: short stacking energy: -112.494 Base-Backbone interact. energy: 0.242 local terms energy: -124.866951 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -13.534 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: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -226.976626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.976626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.976626 (E_RNA) where: Base-Base interactions energy: -134.092 where: short stacking energy: -77.776 Base-Backbone interact. energy: -0.396 local terms energy: -92.488757 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -8.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -640.654807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.654807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.654807 (E_RNA) where: Base-Base interactions energy: -448.757 where: short stacking energy: -188.683 Base-Backbone interact. energy: -3.240 local terms energy: -188.657246 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -36.172 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -52.582 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: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -581.846658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.846658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.846658 (E_RNA) where: Base-Base interactions energy: -404.035 where: short stacking energy: -176.619 Base-Backbone interact. energy: -0.550 local terms energy: -177.261353 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -47.753 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: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -593.246986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.246986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.246986 (E_RNA) where: Base-Base interactions energy: -420.315 where: short stacking energy: -183.271 Base-Backbone interact. energy: -0.336 local terms energy: -172.596096 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -52.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -543.263576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.263576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.263576 (E_RNA) where: Base-Base interactions energy: -383.071 where: short stacking energy: -159.297 Base-Backbone interact. energy: -0.239 local terms energy: -159.953625 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -43.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -479.748044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.748044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.748044 (E_RNA) where: Base-Base interactions energy: -323.388 where: short stacking energy: -154.456 Base-Backbone interact. energy: -0.478 local terms energy: -155.882262 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -37.821 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: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -430.163263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.163263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.163263 (E_RNA) where: Base-Base interactions energy: -279.988 where: short stacking energy: -128.447 Base-Backbone interact. energy: -0.899 local terms energy: -149.276726 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -28.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -392.026335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.026335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.026335 (E_RNA) where: Base-Base interactions energy: -234.011 where: short stacking energy: -129.110 Base-Backbone interact. energy: -1.157 local terms energy: -156.858421 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -28.534 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: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -353.237626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.237626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.237626 (E_RNA) where: Base-Base interactions energy: -208.342 where: short stacking energy: -94.473 Base-Backbone interact. energy: -0.523 local terms energy: -144.373260 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -19.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -327.801151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.801151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.801151 (E_RNA) where: Base-Base interactions energy: -195.571 where: short stacking energy: -89.767 Base-Backbone interact. energy: -1.693 local terms energy: -130.537163 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -12.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -206.803329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.803329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.803329 (E_RNA) where: Base-Base interactions energy: -122.088 where: short stacking energy: -64.436 Base-Backbone interact. energy: -0.931 local terms energy: -83.784073 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -2.072 tors. eta vs tors. theta energy: -5.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -641.306772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.306772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.306772 (E_RNA) where: Base-Base interactions energy: -444.117 where: short stacking energy: -183.539 Base-Backbone interact. energy: -1.236 local terms energy: -195.953642 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -53.833 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: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -577.464856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.464856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.464856 (E_RNA) where: Base-Base interactions energy: -400.368 where: short stacking energy: -172.847 Base-Backbone interact. energy: -0.594 local terms energy: -176.503098 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -54.347 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: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -601.585279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.585279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.585279 (E_RNA) where: Base-Base interactions energy: -403.131 where: short stacking energy: -185.167 Base-Backbone interact. energy: -0.670 local terms energy: -197.783754 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -53.108 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: 224 Temperature: 1.050000 Total energy: -541.358892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.358892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.358892 (E_RNA) where: Base-Base interactions energy: -379.184 where: short stacking energy: -165.545 Base-Backbone interact. energy: 2.512 local terms energy: -164.686878 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -465.831718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.831718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.831718 (E_RNA) where: Base-Base interactions energy: -316.158 where: short stacking energy: -130.350 Base-Backbone interact. energy: -0.687 local terms energy: -148.986485 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -443.618646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.618646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.618646 (E_RNA) where: Base-Base interactions energy: -287.616 where: short stacking energy: -139.482 Base-Backbone interact. energy: -0.246 local terms energy: -155.756714 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -35.532 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: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -385.986201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.986201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.986201 (E_RNA) where: Base-Base interactions energy: -229.633 where: short stacking energy: -123.865 Base-Backbone interact. energy: -0.853 local terms energy: -155.500072 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -353.585999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.585999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.585999 (E_RNA) where: Base-Base interactions energy: -222.713 where: short stacking energy: -116.269 Base-Backbone interact. energy: 0.740 local terms energy: -131.612594 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -27.434 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: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -287.668477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.668477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.668477 (E_RNA) where: Base-Base interactions energy: -185.841 where: short stacking energy: -67.711 Base-Backbone interact. energy: -0.737 local terms energy: -101.091112 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: 2.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -233.561789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.561789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.561789 (E_RNA) where: Base-Base interactions energy: -119.193 where: short stacking energy: -75.759 Base-Backbone interact. energy: 1.017 local terms energy: -115.385602 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -7.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -631.823191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.823191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.823191 (E_RNA) where: Base-Base interactions energy: -445.942 where: short stacking energy: -180.756 Base-Backbone interact. energy: -1.788 local terms energy: -184.093199 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -24.721 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: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -597.379683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.379683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.379683 (E_RNA) where: Base-Base interactions energy: -411.430 where: short stacking energy: -187.682 Base-Backbone interact. energy: -0.297 local terms energy: -185.652847 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -37.794 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -54.436 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: 225 Temperature: 1.000000 Total energy: -589.938908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.938908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.938908 (E_RNA) where: Base-Base interactions energy: -410.397 where: short stacking energy: -176.861 Base-Backbone interact. energy: 0.639 local terms energy: -180.180981 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -29.104 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: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -559.749235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.749235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.749235 (E_RNA) where: Base-Base interactions energy: -397.168 where: short stacking energy: -156.403 Base-Backbone interact. energy: -0.916 local terms energy: -161.665638 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -484.128612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.128612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.128612 (E_RNA) where: Base-Base interactions energy: -332.332 where: short stacking energy: -149.508 Base-Backbone interact. energy: -1.097 local terms energy: -150.699077 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -479.688058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.688058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.688058 (E_RNA) where: Base-Base interactions energy: -317.574 where: short stacking energy: -140.148 Base-Backbone interact. energy: -1.458 local terms energy: -160.656217 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -37.817 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -378.322369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.322369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.322369 (E_RNA) where: Base-Base interactions energy: -236.018 where: short stacking energy: -119.311 Base-Backbone interact. energy: 0.510 local terms energy: -142.813770 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -30.135 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: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -338.888120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.888120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.888120 (E_RNA) where: Base-Base interactions energy: -214.728 where: short stacking energy: -114.237 Base-Backbone interact. energy: -2.117 local terms energy: -122.043155 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -23.102 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: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -304.067010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.067010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.067010 (E_RNA) where: Base-Base interactions energy: -198.896 where: short stacking energy: -84.487 Base-Backbone interact. energy: 0.340 local terms energy: -105.510651 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -224.218383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.218383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.218383 (E_RNA) where: Base-Base interactions energy: -113.335 where: short stacking energy: -73.503 Base-Backbone interact. energy: -0.292 local terms energy: -110.592183 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -9.783 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: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -643.284490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.284490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.284490 (E_RNA) where: Base-Base interactions energy: -455.812 where: short stacking energy: -182.168 Base-Backbone interact. energy: -0.648 local terms energy: -186.824684 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -54.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -602.970257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.970257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.970257 (E_RNA) where: Base-Base interactions energy: -418.545 where: short stacking energy: -188.145 Base-Backbone interact. energy: -0.417 local terms energy: -184.008237 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -56.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -597.291708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.291708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.291708 (E_RNA) where: Base-Base interactions energy: -406.660 where: short stacking energy: -180.372 Base-Backbone interact. energy: -0.008 local terms energy: -190.623554 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -53.998 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: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -560.483398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.483398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.483398 (E_RNA) where: Base-Base interactions energy: -396.110 where: short stacking energy: -163.907 Base-Backbone interact. energy: -0.125 local terms energy: -164.249225 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -494.152192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.152192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.152192 (E_RNA) where: Base-Base interactions energy: -328.925 where: short stacking energy: -161.186 Base-Backbone interact. energy: 1.526 local terms energy: -166.753343 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -434.896690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.896690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.896690 (E_RNA) where: Base-Base interactions energy: -278.141 where: short stacking energy: -138.586 Base-Backbone interact. energy: -0.503 local terms energy: -156.252613 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -33.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -382.340545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.340545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.340545 (E_RNA) where: Base-Base interactions energy: -251.988 where: short stacking energy: -122.693 Base-Backbone interact. energy: -0.693 local terms energy: -129.659802 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -334.065260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.065260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.065260 (E_RNA) where: Base-Base interactions energy: -211.024 where: short stacking energy: -104.732 Base-Backbone interact. energy: -0.497 local terms energy: -122.544991 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -293.474700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.474700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.474700 (E_RNA) where: Base-Base interactions energy: -173.186 where: short stacking energy: -81.009 Base-Backbone interact. energy: -1.111 local terms energy: -119.177908 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -12.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -243.387562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.387562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.387562 (E_RNA) where: Base-Base interactions energy: -134.825 where: short stacking energy: -80.454 Base-Backbone interact. energy: -0.193 local terms energy: -108.369283 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -9.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -648.561858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.561858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.561858 (E_RNA) where: Base-Base interactions energy: -457.015 where: short stacking energy: -192.751 Base-Backbone interact. energy: -1.851 local terms energy: -189.695894 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -27.938 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: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -601.063242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.063242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.063242 (E_RNA) where: Base-Base interactions energy: -414.134 where: short stacking energy: -181.397 Base-Backbone interact. energy: -0.418 local terms energy: -186.511422 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -25.507 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: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -576.681607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.681607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.681607 (E_RNA) where: Base-Base interactions energy: -409.517 where: short stacking energy: -184.473 Base-Backbone interact. energy: -0.281 local terms energy: -166.884451 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -513.001204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.001204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.001204 (E_RNA) where: Base-Base interactions energy: -344.160 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.826 local terms energy: -168.015429 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -43.544 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: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -503.564232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.564232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.564232 (E_RNA) where: Base-Base interactions energy: -359.624 where: short stacking energy: -148.763 Base-Backbone interact. energy: 2.007 local terms energy: -145.947108 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -436.889827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.889827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.889827 (E_RNA) where: Base-Base interactions energy: -288.333 where: short stacking energy: -141.777 Base-Backbone interact. energy: -0.414 local terms energy: -148.143210 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -389.541950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.541950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.541950 (E_RNA) where: Base-Base interactions energy: -252.839 where: short stacking energy: -120.027 Base-Backbone interact. energy: -0.445 local terms energy: -136.258030 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -24.635 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: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -314.741943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.741943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.741943 (E_RNA) where: Base-Base interactions energy: -205.484 where: short stacking energy: -92.787 Base-Backbone interact. energy: 2.109 local terms energy: -111.367853 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -337.984214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.984214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.984214 (E_RNA) where: Base-Base interactions energy: -211.799 where: short stacking energy: -93.195 Base-Backbone interact. energy: -0.806 local terms energy: -125.379472 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -13.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -216.221957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.221957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.221957 (E_RNA) where: Base-Base interactions energy: -114.967 where: short stacking energy: -68.053 Base-Backbone interact. energy: 1.545 local terms energy: -102.799999 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -6.149 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: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -642.305563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.305563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.305563 (E_RNA) where: Base-Base interactions energy: -457.468 where: short stacking energy: -174.500 Base-Backbone interact. energy: -2.657 local terms energy: -182.180630 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -609.691970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.691970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.691970 (E_RNA) where: Base-Base interactions energy: -414.285 where: short stacking energy: -191.818 Base-Backbone interact. energy: -0.340 local terms energy: -195.066653 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -55.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -565.302997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.302997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.302997 (E_RNA) where: Base-Base interactions energy: -390.755 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.510 local terms energy: -174.038423 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -49.137 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: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -528.200728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.200728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.200728 (E_RNA) where: Base-Base interactions energy: -350.528 where: short stacking energy: -160.820 Base-Backbone interact. energy: -1.261 local terms energy: -176.411797 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -543.055380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.055380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.055380 (E_RNA) where: Base-Base interactions energy: -391.525 where: short stacking energy: -152.148 Base-Backbone interact. energy: -0.107 local terms energy: -151.422957 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -42.772 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: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -439.138401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.138401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.138401 (E_RNA) where: Base-Base interactions energy: -287.962 where: short stacking energy: -137.445 Base-Backbone interact. energy: -0.427 local terms energy: -150.749597 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -29.213 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: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -388.441970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.441970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.441970 (E_RNA) where: Base-Base interactions energy: -251.775 where: short stacking energy: -100.638 Base-Backbone interact. energy: -0.346 local terms energy: -136.320484 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -16.044 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: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -335.921243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.921243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.921243 (E_RNA) where: Base-Base interactions energy: -218.640 where: short stacking energy: -111.769 Base-Backbone interact. energy: 0.754 local terms energy: -118.034628 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -22.403 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: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -350.873710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.873710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.873710 (E_RNA) where: Base-Base interactions energy: -206.225 where: short stacking energy: -108.730 Base-Backbone interact. energy: -1.032 local terms energy: -143.616651 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -29.276 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: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -234.118994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.118994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.118994 (E_RNA) where: Base-Base interactions energy: -120.685 where: short stacking energy: -54.334 Base-Backbone interact. energy: 0.723 local terms energy: -114.157035 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -0.575 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: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -641.898897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.898897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.898897 (E_RNA) where: Base-Base interactions energy: -456.728 where: short stacking energy: -191.972 Base-Backbone interact. energy: -0.976 local terms energy: -184.193986 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -53.824 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: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -596.372780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.372780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.372780 (E_RNA) where: Base-Base interactions energy: -403.181 where: short stacking energy: -185.408 Base-Backbone interact. energy: -0.418 local terms energy: -192.773539 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -57.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -575.056696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.056696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.056696 (E_RNA) where: Base-Base interactions energy: -393.495 where: short stacking energy: -175.462 Base-Backbone interact. energy: -0.028 local terms energy: -181.534164 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -541.186485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.186485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.186485 (E_RNA) where: Base-Base interactions energy: -378.776 where: short stacking energy: -153.620 Base-Backbone interact. energy: -0.495 local terms energy: -161.916224 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -42.741 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: 229 Temperature: 1.100000 Total energy: -507.342243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.342243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.342243 (E_RNA) where: Base-Base interactions energy: -330.648 where: short stacking energy: -159.536 Base-Backbone interact. energy: 0.583 local terms energy: -177.276999 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -27.246 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: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -414.106108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.106108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.106108 (E_RNA) where: Base-Base interactions energy: -263.139 where: short stacking energy: -111.696 Base-Backbone interact. energy: -0.001 local terms energy: -150.965541 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -373.445877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.445877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.445877 (E_RNA) where: Base-Base interactions energy: -231.871 where: short stacking energy: -116.769 Base-Backbone interact. energy: 0.058 local terms energy: -141.632596 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -352.364230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.364230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.364230 (E_RNA) where: Base-Base interactions energy: -221.422 where: short stacking energy: -114.917 Base-Backbone interact. energy: -0.234 local terms energy: -130.708547 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -19.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -326.563423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.563423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.563423 (E_RNA) where: Base-Base interactions energy: -214.182 where: short stacking energy: -92.208 Base-Backbone interact. energy: -0.532 local terms energy: -111.849435 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -17.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -220.823828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.823828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.823828 (E_RNA) where: Base-Base interactions energy: -124.075 where: short stacking energy: -70.992 Base-Backbone interact. energy: -0.942 local terms energy: -95.806782 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -636.510116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.510116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.510116 (E_RNA) where: Base-Base interactions energy: -440.815 where: short stacking energy: -183.674 Base-Backbone interact. energy: -1.435 local terms energy: -194.259631 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -56.038 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: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -599.523761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.523761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.523761 (E_RNA) where: Base-Base interactions energy: -410.657 where: short stacking energy: -177.661 Base-Backbone interact. energy: -0.079 local terms energy: -188.787589 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -57.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -571.531269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.531269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.531269 (E_RNA) where: Base-Base interactions energy: -393.436 where: short stacking energy: -165.768 Base-Backbone interact. energy: -1.222 local terms energy: -176.873667 where: bonds (distance) C4'-P energy: -33.282 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -552.596828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.596828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.596828 (E_RNA) where: Base-Base interactions energy: -385.124 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.521 local terms energy: -166.951778 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -37.236 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -40.374 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: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -507.470288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.470288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.470288 (E_RNA) where: Base-Base interactions energy: -342.925 where: short stacking energy: -155.201 Base-Backbone interact. energy: -0.679 local terms energy: -163.866273 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -36.774 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: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -442.801510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.801510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.801510 (E_RNA) where: Base-Base interactions energy: -287.198 where: short stacking energy: -113.190 Base-Backbone interact. energy: -0.217 local terms energy: -155.386598 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -395.740141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.740141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.740141 (E_RNA) where: Base-Base interactions energy: -264.053 where: short stacking energy: -118.474 Base-Backbone interact. energy: -1.774 local terms energy: -129.913334 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -331.028969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.028969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.028969 (E_RNA) where: Base-Base interactions energy: -222.174 where: short stacking energy: -112.008 Base-Backbone interact. energy: -1.400 local terms energy: -107.454528 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -17.261 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: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -342.971407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.971407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.971407 (E_RNA) where: Base-Base interactions energy: -225.073 where: short stacking energy: -101.953 Base-Backbone interact. energy: -0.098 local terms energy: -117.800164 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -9.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -240.844892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.844892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.844892 (E_RNA) where: Base-Base interactions energy: -126.498 where: short stacking energy: -72.335 Base-Backbone interact. energy: 0.695 local terms energy: -115.041951 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -7.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -642.598642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.598642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.598642 (E_RNA) where: Base-Base interactions energy: -455.089 where: short stacking energy: -192.746 Base-Backbone interact. energy: -1.493 local terms energy: -186.017581 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -53.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -607.350835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.350835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.350835 (E_RNA) where: Base-Base interactions energy: -418.325 where: short stacking energy: -186.708 Base-Backbone interact. energy: -0.637 local terms energy: -188.388821 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -55.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -576.035097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.035097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.035097 (E_RNA) where: Base-Base interactions energy: -404.947 where: short stacking energy: -182.209 Base-Backbone interact. energy: -0.037 local terms energy: -171.050961 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -46.960 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: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -560.575997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.575997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.575997 (E_RNA) where: Base-Base interactions energy: -392.552 where: short stacking energy: -175.606 Base-Backbone interact. energy: -0.230 local terms energy: -167.794751 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -48.575 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: 231 Temperature: 1.100000 Total energy: -512.861881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.861881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.861881 (E_RNA) where: Base-Base interactions energy: -353.553 where: short stacking energy: -159.841 Base-Backbone interact. energy: 1.042 local terms energy: -160.350074 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -430.713940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.713940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.713940 (E_RNA) where: Base-Base interactions energy: -278.377 where: short stacking energy: -123.488 Base-Backbone interact. energy: 2.270 local terms energy: -154.607047 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -37.569 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -383.357028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.357028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.357028 (E_RNA) where: Base-Base interactions energy: -254.032 where: short stacking energy: -107.059 Base-Backbone interact. energy: 1.672 local terms energy: -130.997318 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -11.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -349.705771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.705771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.705771 (E_RNA) where: Base-Base interactions energy: -222.589 where: short stacking energy: -107.773 Base-Backbone interact. energy: -2.257 local terms energy: -124.859979 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -19.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -357.742825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.742825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.742825 (E_RNA) where: Base-Base interactions energy: -237.052 where: short stacking energy: -123.157 Base-Backbone interact. energy: -0.453 local terms energy: -120.238518 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -26.299 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: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -223.543695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.543695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.543695 (E_RNA) where: Base-Base interactions energy: -110.201 where: short stacking energy: -53.685 Base-Backbone interact. energy: -0.939 local terms energy: -112.403444 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: 10.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -645.303085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.303085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.303085 (E_RNA) where: Base-Base interactions energy: -451.443 where: short stacking energy: -191.194 Base-Backbone interact. energy: -2.061 local terms energy: -191.799493 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -37.286 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -54.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -599.634599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.634599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.634599 (E_RNA) where: Base-Base interactions energy: -418.194 where: short stacking energy: -191.776 Base-Backbone interact. energy: -0.167 local terms energy: -181.274223 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -54.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -561.960631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.960631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.960631 (E_RNA) where: Base-Base interactions energy: -385.046 where: short stacking energy: -176.034 Base-Backbone interact. energy: -0.009 local terms energy: -176.905669 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -47.745 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: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -560.890218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.890218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.890218 (E_RNA) where: Base-Base interactions energy: -383.410 where: short stacking energy: -171.496 Base-Backbone interact. energy: 0.194 local terms energy: -177.673610 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -538.551635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.551635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.551635 (E_RNA) where: Base-Base interactions energy: -372.204 where: short stacking energy: -158.149 Base-Backbone interact. energy: -0.667 local terms energy: -165.680354 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -26.724 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: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -426.736231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.736231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.736231 (E_RNA) where: Base-Base interactions energy: -286.722 where: short stacking energy: -130.194 Base-Backbone interact. energy: 1.168 local terms energy: -141.182278 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -18.352 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: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -355.155252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.155252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.155252 (E_RNA) where: Base-Base interactions energy: -223.271 where: short stacking energy: -105.218 Base-Backbone interact. energy: -1.480 local terms energy: -130.404250 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -17.314 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: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -354.873788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.873788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.873788 (E_RNA) where: Base-Base interactions energy: -237.097 where: short stacking energy: -94.702 Base-Backbone interact. energy: -0.754 local terms energy: -117.022770 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -6.116 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: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -349.139962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.139962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.139962 (E_RNA) where: Base-Base interactions energy: -229.967 where: short stacking energy: -97.477 Base-Backbone interact. energy: 3.829 local terms energy: -123.001777 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -17.585 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: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -248.140150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.140150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.140150 (E_RNA) where: Base-Base interactions energy: -139.290 where: short stacking energy: -85.819 Base-Backbone interact. energy: -0.168 local terms energy: -108.682927 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -12.255 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: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -639.769695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.769695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.769695 (E_RNA) where: Base-Base interactions energy: -452.397 where: short stacking energy: -186.752 Base-Backbone interact. energy: -1.743 local terms energy: -185.630155 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -38.157 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -53.972 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: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -584.392596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.392596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.392596 (E_RNA) where: Base-Base interactions energy: -411.323 where: short stacking energy: -181.449 Base-Backbone interact. energy: -0.126 local terms energy: -172.943809 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -21.994 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: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -592.841992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.841992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.841992 (E_RNA) where: Base-Base interactions energy: -403.067 where: short stacking energy: -180.312 Base-Backbone interact. energy: -1.045 local terms energy: -188.729967 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -556.989556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.989556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.989556 (E_RNA) where: Base-Base interactions energy: -385.937 where: short stacking energy: -166.498 Base-Backbone interact. energy: -1.305 local terms energy: -169.748080 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -557.007136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.007136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.007136 (E_RNA) where: Base-Base interactions energy: -378.278 where: short stacking energy: -175.872 Base-Backbone interact. energy: 0.614 local terms energy: -179.343649 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -55.560 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: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -465.395544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.395544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.395544 (E_RNA) where: Base-Base interactions energy: -313.227 where: short stacking energy: -144.732 Base-Backbone interact. energy: -0.130 local terms energy: -152.038409 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -348.428189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.428189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.428189 (E_RNA) where: Base-Base interactions energy: -226.217 where: short stacking energy: -106.979 Base-Backbone interact. energy: -0.529 local terms energy: -121.682098 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -18.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -380.531755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.531755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.531755 (E_RNA) where: Base-Base interactions energy: -247.559 where: short stacking energy: -110.448 Base-Backbone interact. energy: -0.440 local terms energy: -132.533394 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -22.129 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: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -354.274306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.274306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.274306 (E_RNA) where: Base-Base interactions energy: -221.102 where: short stacking energy: -100.096 Base-Backbone interact. energy: -1.158 local terms energy: -132.014487 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -22.239 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: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -279.759206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.759206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.759206 (E_RNA) where: Base-Base interactions energy: -176.007 where: short stacking energy: -84.762 Base-Backbone interact. energy: -0.324 local terms energy: -103.428276 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -14.453 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: 234 Temperature: 0.900000 Total energy: -647.268245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.268245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.268245 (E_RNA) where: Base-Base interactions energy: -447.127 where: short stacking energy: -171.860 Base-Backbone interact. energy: -3.099 local terms energy: -197.042169 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -41.278 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -53.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -581.026929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.026929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.026929 (E_RNA) where: Base-Base interactions energy: -404.813 where: short stacking energy: -160.342 Base-Backbone interact. energy: -0.421 local terms energy: -175.793247 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -38.756 flat angles P-C4'-P energy: -28.732 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: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -572.401322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.401322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.401322 (E_RNA) where: Base-Base interactions energy: -403.271 where: short stacking energy: -186.259 Base-Backbone interact. energy: 1.279 local terms energy: -170.409867 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -21.434 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: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -545.429653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.429653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.429653 (E_RNA) where: Base-Base interactions energy: -380.570 where: short stacking energy: -157.776 Base-Backbone interact. energy: -1.821 local terms energy: -163.038405 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -571.797599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.797599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.797599 (E_RNA) where: Base-Base interactions energy: -376.406 where: short stacking energy: -157.836 Base-Backbone interact. energy: -1.283 local terms energy: -194.108896 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -57.092 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: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -414.402880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.402880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.402880 (E_RNA) where: Base-Base interactions energy: -274.825 where: short stacking energy: -120.382 Base-Backbone interact. energy: 1.232 local terms energy: -140.809440 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -23.740 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: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -385.560970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.560970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.560970 (E_RNA) where: Base-Base interactions energy: -245.251 where: short stacking energy: -124.746 Base-Backbone interact. energy: -0.980 local terms energy: -139.329886 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -30.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -332.853601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.853601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.853601 (E_RNA) where: Base-Base interactions energy: -210.500 where: short stacking energy: -109.064 Base-Backbone interact. energy: 0.948 local terms energy: -123.301852 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -21.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -362.948578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.948578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.948578 (E_RNA) where: Base-Base interactions energy: -234.611 where: short stacking energy: -107.852 Base-Backbone interact. energy: -1.238 local terms energy: -127.098953 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -19.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -331.070264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.070264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.070264 (E_RNA) where: Base-Base interactions energy: -207.550 where: short stacking energy: -105.891 Base-Backbone interact. energy: 0.203 local terms energy: -123.723534 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -15.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -640.369979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.369979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.369979 (E_RNA) where: Base-Base interactions energy: -463.409 where: short stacking energy: -191.536 Base-Backbone interact. energy: -2.130 local terms energy: -174.830449 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -28.832 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: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -574.843582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.843582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.843582 (E_RNA) where: Base-Base interactions energy: -390.851 where: short stacking energy: -170.090 Base-Backbone interact. energy: -0.617 local terms energy: -183.375990 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -604.024572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.024572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.024572 (E_RNA) where: Base-Base interactions energy: -408.992 where: short stacking energy: -184.023 Base-Backbone interact. energy: -1.168 local terms energy: -193.864048 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -53.753 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: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -568.093648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.093648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.093648 (E_RNA) where: Base-Base interactions energy: -390.108 where: short stacking energy: -175.037 Base-Backbone interact. energy: -0.260 local terms energy: -177.725544 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -47.664 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: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -528.569009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.569009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.569009 (E_RNA) where: Base-Base interactions energy: -374.284 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.788 local terms energy: -153.497421 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -40.229 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -412.648749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.648749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.648749 (E_RNA) where: Base-Base interactions energy: -280.667 where: short stacking energy: -117.058 Base-Backbone interact. energy: -0.575 local terms energy: -131.406253 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -20.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -351.578247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.578247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.578247 (E_RNA) where: Base-Base interactions energy: -220.802 where: short stacking energy: -109.636 Base-Backbone interact. energy: -0.952 local terms energy: -129.824160 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -20.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -349.834384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.834384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.834384 (E_RNA) where: Base-Base interactions energy: -215.706 where: short stacking energy: -110.225 Base-Backbone interact. energy: -0.395 local terms energy: -133.732808 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -26.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -325.528525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.528525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.528525 (E_RNA) where: Base-Base interactions energy: -200.655 where: short stacking energy: -90.363 Base-Backbone interact. energy: -1.687 local terms energy: -123.186304 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -8.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -331.142073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.142073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.142073 (E_RNA) where: Base-Base interactions energy: -223.122 where: short stacking energy: -116.513 Base-Backbone interact. energy: -0.457 local terms energy: -107.562564 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -19.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -647.599642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.599642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.599642 (E_RNA) where: Base-Base interactions energy: -456.468 where: short stacking energy: -186.552 Base-Backbone interact. energy: -1.835 local terms energy: -189.296582 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -54.484 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: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -569.624365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.624365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.624365 (E_RNA) where: Base-Base interactions energy: -396.242 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.871 local terms energy: -172.510556 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -585.675838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.675838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.675838 (E_RNA) where: Base-Base interactions energy: -402.015 where: short stacking energy: -183.569 Base-Backbone interact. energy: -0.313 local terms energy: -183.347709 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -55.418 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: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -593.322890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.322890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.322890 (E_RNA) where: Base-Base interactions energy: -398.986 where: short stacking energy: -184.313 Base-Backbone interact. energy: -1.744 local terms energy: -192.592861 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -56.988 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: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -549.135543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.135543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.135543 (E_RNA) where: Base-Base interactions energy: -374.212 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.282 local terms energy: -174.641496 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -21.759 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: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -429.750832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.750832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.750832 (E_RNA) where: Base-Base interactions energy: -279.477 where: short stacking energy: -133.745 Base-Backbone interact. energy: -0.351 local terms energy: -149.922754 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -333.238365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.238365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.238365 (E_RNA) where: Base-Base interactions energy: -209.485 where: short stacking energy: -104.969 Base-Backbone interact. energy: 0.036 local terms energy: -123.789087 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -14.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -359.830892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.830892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.830892 (E_RNA) where: Base-Base interactions energy: -237.604 where: short stacking energy: -123.375 Base-Backbone interact. energy: -0.425 local terms energy: -121.802445 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -26.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -336.000407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.000407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.000407 (E_RNA) where: Base-Base interactions energy: -205.635 where: short stacking energy: -89.218 Base-Backbone interact. energy: -0.934 local terms energy: -129.431053 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -20.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -320.436783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.436783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.436783 (E_RNA) where: Base-Base interactions energy: -212.611 where: short stacking energy: -89.962 Base-Backbone interact. energy: 3.605 local terms energy: -111.430252 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -8.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -649.170746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.170746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.170746 (E_RNA) where: Base-Base interactions energy: -465.546 where: short stacking energy: -190.285 Base-Backbone interact. energy: -2.394 local terms energy: -181.230766 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -53.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -595.663692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.663692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.663692 (E_RNA) where: Base-Base interactions energy: -428.192 where: short stacking energy: -190.154 Base-Backbone interact. energy: -0.107 local terms energy: -167.364338 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -54.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -549.443936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.443936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.443936 (E_RNA) where: Base-Base interactions energy: -377.368 where: short stacking energy: -160.851 Base-Backbone interact. energy: -0.355 local terms energy: -171.721357 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -17.068 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: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -558.306225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.306225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.306225 (E_RNA) where: Base-Base interactions energy: -384.812 where: short stacking energy: -174.648 Base-Backbone interact. energy: -1.763 local terms energy: -171.731116 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -27.859 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: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -568.935888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.935888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.935888 (E_RNA) where: Base-Base interactions energy: -388.021 where: short stacking energy: -178.953 Base-Backbone interact. energy: -0.295 local terms energy: -180.620061 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -31.930 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: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -421.150623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.150623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.150623 (E_RNA) where: Base-Base interactions energy: -276.981 where: short stacking energy: -121.754 Base-Backbone interact. energy: -1.938 local terms energy: -142.231748 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -27.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -335.000309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.000309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.000309 (E_RNA) where: Base-Base interactions energy: -207.177 where: short stacking energy: -101.050 Base-Backbone interact. energy: 0.017 local terms energy: -127.839871 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -20.348 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: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -353.598712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.598712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.598712 (E_RNA) where: Base-Base interactions energy: -220.058 where: short stacking energy: -111.349 Base-Backbone interact. energy: 2.831 local terms energy: -136.371935 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -38.032 flat angles P-C4'-P energy: -17.009 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: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -334.114121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.114121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.114121 (E_RNA) where: Base-Base interactions energy: -210.245 where: short stacking energy: -88.442 Base-Backbone interact. energy: 0.390 local terms energy: -124.259097 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -13.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -327.746525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.746525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.746525 (E_RNA) where: Base-Base interactions energy: -203.934 where: short stacking energy: -90.058 Base-Backbone interact. energy: -0.343 local terms energy: -123.469621 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -16.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -628.838558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.838558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.838558 (E_RNA) where: Base-Base interactions energy: -452.039 where: short stacking energy: -189.225 Base-Backbone interact. energy: -0.247 local terms energy: -176.552424 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -28.148 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: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -602.500937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.500937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.500937 (E_RNA) where: Base-Base interactions energy: -422.309 where: short stacking energy: -197.541 Base-Backbone interact. energy: -0.005 local terms energy: -180.187784 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -53.062 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: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -548.356118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.356118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.356118 (E_RNA) where: Base-Base interactions energy: -373.886 where: short stacking energy: -165.714 Base-Backbone interact. energy: -0.100 local terms energy: -174.370811 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -26.319 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: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -550.773289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.773289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.773289 (E_RNA) where: Base-Base interactions energy: -377.261 where: short stacking energy: -159.204 Base-Backbone interact. energy: -1.220 local terms energy: -172.292656 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -558.496584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.496584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.496584 (E_RNA) where: Base-Base interactions energy: -388.233 where: short stacking energy: -173.699 Base-Backbone interact. energy: -0.057 local terms energy: -170.206631 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -56.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -465.263898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.263898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.263898 (E_RNA) where: Base-Base interactions energy: -313.827 where: short stacking energy: -146.545 Base-Backbone interact. energy: -0.518 local terms energy: -150.919038 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -355.653516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.653516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.653516 (E_RNA) where: Base-Base interactions energy: -221.492 where: short stacking energy: -113.010 Base-Backbone interact. energy: 0.264 local terms energy: -134.426066 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -21.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -335.633687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.633687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.633687 (E_RNA) where: Base-Base interactions energy: -223.014 where: short stacking energy: -100.202 Base-Backbone interact. energy: -0.282 local terms energy: -112.337560 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -35.370 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -7.368 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: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -327.426852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.426852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.426852 (E_RNA) where: Base-Base interactions energy: -204.604 where: short stacking energy: -97.859 Base-Backbone interact. energy: -0.909 local terms energy: -121.914003 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -15.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -320.877142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.877142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.877142 (E_RNA) where: Base-Base interactions energy: -198.037 where: short stacking energy: -99.063 Base-Backbone interact. energy: -0.245 local terms energy: -122.595689 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -19.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -639.161971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.161971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.161971 (E_RNA) where: Base-Base interactions energy: -458.282 where: short stacking energy: -194.367 Base-Backbone interact. energy: -0.807 local terms energy: -180.073147 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -50.833 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: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -607.422078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.422078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.422078 (E_RNA) where: Base-Base interactions energy: -415.138 where: short stacking energy: -188.460 Base-Backbone interact. energy: -0.442 local terms energy: -191.841910 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -28.067 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: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -561.910369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.910369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.910369 (E_RNA) where: Base-Base interactions energy: -388.913 where: short stacking energy: -166.734 Base-Backbone interact. energy: -0.031 local terms energy: -172.966403 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -579.152215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.152215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.152215 (E_RNA) where: Base-Base interactions energy: -391.961 where: short stacking energy: -170.697 Base-Backbone interact. energy: -0.376 local terms energy: -186.815439 where: bonds (distance) C4'-P energy: -34.885 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -55.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -541.889193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.889193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.889193 (E_RNA) where: Base-Base interactions energy: -373.668 where: short stacking energy: -160.647 Base-Backbone interact. energy: -0.958 local terms energy: -167.262923 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -42.875 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: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -449.770333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.770333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.770333 (E_RNA) where: Base-Base interactions energy: -287.832 where: short stacking energy: -129.926 Base-Backbone interact. energy: -0.079 local terms energy: -161.858632 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -19.284 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: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -359.823300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.823300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.823300 (E_RNA) where: Base-Base interactions energy: -218.787 where: short stacking energy: -109.340 Base-Backbone interact. energy: 0.683 local terms energy: -141.719062 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -21.800 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: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -325.645450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.645450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.645450 (E_RNA) where: Base-Base interactions energy: -206.378 where: short stacking energy: -95.368 Base-Backbone interact. energy: -1.962 local terms energy: -117.305240 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -12.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -321.021174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.021174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.021174 (E_RNA) where: Base-Base interactions energy: -205.985 where: short stacking energy: -91.333 Base-Backbone interact. energy: 0.181 local terms energy: -115.217264 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -16.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -259.934706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.934706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.934706 (E_RNA) where: Base-Base interactions energy: -146.045 where: short stacking energy: -77.356 Base-Backbone interact. energy: 2.512 local terms energy: -116.401863 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -8.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -625.542684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.542684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.542684 (E_RNA) where: Base-Base interactions energy: -423.188 where: short stacking energy: -191.156 Base-Backbone interact. energy: -0.071 local terms energy: -202.284113 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -57.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -622.948274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.948274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.948274 (E_RNA) where: Base-Base interactions energy: -439.649 where: short stacking energy: -189.914 Base-Backbone interact. energy: -0.946 local terms energy: -182.352929 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -27.111 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: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -556.787370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.787370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.787370 (E_RNA) where: Base-Base interactions energy: -376.038 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.146 local terms energy: -180.603437 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -49.972 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: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -525.887761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.887761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.887761 (E_RNA) where: Base-Base interactions energy: -354.833 where: short stacking energy: -151.000 Base-Backbone interact. energy: 1.264 local terms energy: -172.318373 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -538.780138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.780138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.780138 (E_RNA) where: Base-Base interactions energy: -355.639 where: short stacking energy: -160.121 Base-Backbone interact. energy: 0.876 local terms energy: -184.016721 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -414.371457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.371457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.371457 (E_RNA) where: Base-Base interactions energy: -271.684 where: short stacking energy: -131.663 Base-Backbone interact. energy: 2.135 local terms energy: -144.822780 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -25.871 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: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -368.985312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.985312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.985312 (E_RNA) where: Base-Base interactions energy: -234.659 where: short stacking energy: -109.045 Base-Backbone interact. energy: -0.426 local terms energy: -133.900765 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -30.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -354.371445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.371445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.371445 (E_RNA) where: Base-Base interactions energy: -211.980 where: short stacking energy: -93.045 Base-Backbone interact. energy: -1.420 local terms energy: -140.971442 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -340.291897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.291897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.291897 (E_RNA) where: Base-Base interactions energy: -213.205 where: short stacking energy: -87.316 Base-Backbone interact. energy: 0.591 local terms energy: -127.678069 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -16.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -250.376408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.376408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.376408 (E_RNA) where: Base-Base interactions energy: -139.323 where: short stacking energy: -71.313 Base-Backbone interact. energy: -0.534 local terms energy: -110.519670 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -9.043 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: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -612.108820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.108820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.108820 (E_RNA) where: Base-Base interactions energy: -422.365 where: short stacking energy: -193.456 Base-Backbone interact. energy: 0.418 local terms energy: -190.161690 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -55.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -617.198110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.198110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.198110 (E_RNA) where: Base-Base interactions energy: -434.942 where: short stacking energy: -187.500 Base-Backbone interact. energy: -1.099 local terms energy: -181.157199 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -48.147 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: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -548.210832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.210832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.210832 (E_RNA) where: Base-Base interactions energy: -381.455 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.834 local terms energy: -165.921571 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -568.705093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.705093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.705093 (E_RNA) where: Base-Base interactions energy: -399.690 where: short stacking energy: -175.043 Base-Backbone interact. energy: 0.754 local terms energy: -169.769255 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -46.370 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: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -523.939164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.939164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.939164 (E_RNA) where: Base-Base interactions energy: -357.679 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.233 local terms energy: -166.027384 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -42.715 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: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -387.658306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.658306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.658306 (E_RNA) where: Base-Base interactions energy: -252.797 where: short stacking energy: -114.864 Base-Backbone interact. energy: -0.357 local terms energy: -134.503568 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -27.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -427.221894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.221894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.221894 (E_RNA) where: Base-Base interactions energy: -280.468 where: short stacking energy: -127.537 Base-Backbone interact. energy: -0.319 local terms energy: -146.434932 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -27.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -348.275666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.275666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.275666 (E_RNA) where: Base-Base interactions energy: -209.147 where: short stacking energy: -105.434 Base-Backbone interact. energy: -1.369 local terms energy: -137.759719 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -14.010 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: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -330.394492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.394492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.394492 (E_RNA) where: Base-Base interactions energy: -202.556 where: short stacking energy: -102.116 Base-Backbone interact. energy: -0.303 local terms energy: -127.535514 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -270.966031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.966031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.966031 (E_RNA) where: Base-Base interactions energy: -155.691 where: short stacking energy: -80.378 Base-Backbone interact. energy: -0.268 local terms energy: -115.006998 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -15.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -641.738600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.738600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.738600 (E_RNA) where: Base-Base interactions energy: -451.095 where: short stacking energy: -180.970 Base-Backbone interact. energy: 2.459 local terms energy: -193.102206 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -54.530 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: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -609.499685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.499685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.499685 (E_RNA) where: Base-Base interactions energy: -417.888 where: short stacking energy: -176.328 Base-Backbone interact. energy: -0.222 local terms energy: -191.390006 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -51.934 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: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -571.634223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.634223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.634223 (E_RNA) where: Base-Base interactions energy: -376.994 where: short stacking energy: -173.201 Base-Backbone interact. energy: -0.195 local terms energy: -194.445279 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -28.643 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: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -548.009723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.009723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.009723 (E_RNA) where: Base-Base interactions energy: -381.061 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.158 local terms energy: -166.790704 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -505.168373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.168373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.168373 (E_RNA) where: Base-Base interactions energy: -344.505 where: short stacking energy: -149.386 Base-Backbone interact. energy: 0.056 local terms energy: -160.719507 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -41.013 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: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -400.025659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.025659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.025659 (E_RNA) where: Base-Base interactions energy: -258.913 where: short stacking energy: -128.839 Base-Backbone interact. energy: -0.266 local terms energy: -140.847050 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -30.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -354.484483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.484483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.484483 (E_RNA) where: Base-Base interactions energy: -224.754 where: short stacking energy: -98.545 Base-Backbone interact. energy: 1.157 local terms energy: -130.887569 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -19.898 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: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -380.401418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.401418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.401418 (E_RNA) where: Base-Base interactions energy: -273.901 where: short stacking energy: -117.730 Base-Backbone interact. energy: -0.384 local terms energy: -106.117060 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -18.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -276.449311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.449311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.449311 (E_RNA) where: Base-Base interactions energy: -156.157 where: short stacking energy: -89.019 Base-Backbone interact. energy: -0.118 local terms energy: -120.174833 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -16.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -326.169839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.169839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.169839 (E_RNA) where: Base-Base interactions energy: -219.315 where: short stacking energy: -102.744 Base-Backbone interact. energy: -0.556 local terms energy: -106.299031 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -17.871 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: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -637.961451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.961451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.961451 (E_RNA) where: Base-Base interactions energy: -447.812 where: short stacking energy: -182.169 Base-Backbone interact. energy: -1.802 local terms energy: -188.346747 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -55.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -589.773424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.773424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.773424 (E_RNA) where: Base-Base interactions energy: -397.924 where: short stacking energy: -171.454 Base-Backbone interact. energy: -1.943 local terms energy: -189.906999 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -54.742 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: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -573.797597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.797597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.797597 (E_RNA) where: Base-Base interactions energy: -402.750 where: short stacking energy: -173.180 Base-Backbone interact. energy: -0.080 local terms energy: -170.967633 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -20.292 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: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -534.114337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.114337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.114337 (E_RNA) where: Base-Base interactions energy: -365.175 where: short stacking energy: -158.197 Base-Backbone interact. energy: -0.043 local terms energy: -168.896344 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -506.243559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.243559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.243559 (E_RNA) where: Base-Base interactions energy: -335.242 where: short stacking energy: -156.123 Base-Backbone interact. energy: -0.289 local terms energy: -170.712504 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -415.465630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.465630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.465630 (E_RNA) where: Base-Base interactions energy: -270.736 where: short stacking energy: -132.440 Base-Backbone interact. energy: 0.873 local terms energy: -145.603371 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -30.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -402.701641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.701641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.701641 (E_RNA) where: Base-Base interactions energy: -264.112 where: short stacking energy: -121.631 Base-Backbone interact. energy: -0.904 local terms energy: -137.685530 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -391.389739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.389739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.389739 (E_RNA) where: Base-Base interactions energy: -260.816 where: short stacking energy: -117.657 Base-Backbone interact. energy: -0.085 local terms energy: -130.488619 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -23.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -276.714200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.714200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.714200 (E_RNA) where: Base-Base interactions energy: -159.919 where: short stacking energy: -93.860 Base-Backbone interact. energy: -0.371 local terms energy: -116.424061 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -17.205 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: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -297.119090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.119090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.119090 (E_RNA) where: Base-Base interactions energy: -196.090 where: short stacking energy: -91.490 Base-Backbone interact. energy: -0.468 local terms energy: -100.561131 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -12.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -643.459800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.459800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.459800 (E_RNA) where: Base-Base interactions energy: -449.430 where: short stacking energy: -187.860 Base-Backbone interact. energy: -1.510 local terms energy: -192.520719 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -54.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -593.623126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.623126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.623126 (E_RNA) where: Base-Base interactions energy: -411.566 where: short stacking energy: -182.037 Base-Backbone interact. energy: 4.281 local terms energy: -186.337530 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -53.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -567.790298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.790298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.790298 (E_RNA) where: Base-Base interactions energy: -390.423 where: short stacking energy: -158.618 Base-Backbone interact. energy: -0.874 local terms energy: -176.493149 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -527.074541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.074541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.074541 (E_RNA) where: Base-Base interactions energy: -376.357 where: short stacking energy: -156.354 Base-Backbone interact. energy: -0.512 local terms energy: -150.205557 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -508.772355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.772355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.772355 (E_RNA) where: Base-Base interactions energy: -341.640 where: short stacking energy: -159.908 Base-Backbone interact. energy: -0.819 local terms energy: -166.313656 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -43.359 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: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -434.713406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.713406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.713406 (E_RNA) where: Base-Base interactions energy: -271.031 where: short stacking energy: -140.395 Base-Backbone interact. energy: -0.086 local terms energy: -163.596552 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -434.705864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.705864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.705864 (E_RNA) where: Base-Base interactions energy: -294.355 where: short stacking energy: -118.235 Base-Backbone interact. energy: -1.617 local terms energy: -138.733980 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -23.326 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: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -339.479430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.479430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.479430 (E_RNA) where: Base-Base interactions energy: -212.181 where: short stacking energy: -96.288 Base-Backbone interact. energy: 2.236 local terms energy: -129.534850 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -18.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -285.095540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.095540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.095540 (E_RNA) where: Base-Base interactions energy: -172.324 where: short stacking energy: -67.303 Base-Backbone interact. energy: -0.528 local terms energy: -112.243347 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -12.606 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: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -245.242128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.242128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.242128 (E_RNA) where: Base-Base interactions energy: -142.568 where: short stacking energy: -75.933 Base-Backbone interact. energy: 0.169 local terms energy: -102.842870 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -12.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -647.134444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.134444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.134444 (E_RNA) where: Base-Base interactions energy: -450.478 where: short stacking energy: -184.324 Base-Backbone interact. energy: -2.190 local terms energy: -194.466621 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -53.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -597.598773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.598773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.598773 (E_RNA) where: Base-Base interactions energy: -413.299 where: short stacking energy: -171.950 Base-Backbone interact. energy: -0.975 local terms energy: -183.324059 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -34.380 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: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -598.280435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.280435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.280435 (E_RNA) where: Base-Base interactions energy: -407.630 where: short stacking energy: -181.913 Base-Backbone interact. energy: -0.885 local terms energy: -189.764550 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -25.103 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: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -555.071897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.071897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.071897 (E_RNA) where: Base-Base interactions energy: -391.296 where: short stacking energy: -152.476 Base-Backbone interact. energy: -0.386 local terms energy: -163.390253 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -521.864522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.864522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.864522 (E_RNA) where: Base-Base interactions energy: -359.665 where: short stacking energy: -152.417 Base-Backbone interact. energy: -0.270 local terms energy: -161.930271 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -409.170764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.170764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.170764 (E_RNA) where: Base-Base interactions energy: -251.716 where: short stacking energy: -120.980 Base-Backbone interact. energy: -0.192 local terms energy: -157.262251 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -458.832491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.832491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.832491 (E_RNA) where: Base-Base interactions energy: -301.601 where: short stacking energy: -131.204 Base-Backbone interact. energy: 1.155 local terms energy: -158.386936 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -34.529 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: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -326.670593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.670593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.670593 (E_RNA) where: Base-Base interactions energy: -214.199 where: short stacking energy: -105.148 Base-Backbone interact. energy: 2.452 local terms energy: -114.923531 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -12.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -261.119794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.119794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.119794 (E_RNA) where: Base-Base interactions energy: -151.300 where: short stacking energy: -93.701 Base-Backbone interact. energy: 5.181 local terms energy: -115.000557 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -14.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -235.833169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.833169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.833169 (E_RNA) where: Base-Base interactions energy: -139.158 where: short stacking energy: -76.583 Base-Backbone interact. energy: -0.567 local terms energy: -96.108034 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -10.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -637.422847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.422847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.422847 (E_RNA) where: Base-Base interactions energy: -449.193 where: short stacking energy: -189.900 Base-Backbone interact. energy: -1.770 local terms energy: -186.459723 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -55.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -580.236501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.236501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.236501 (E_RNA) where: Base-Base interactions energy: -405.575 where: short stacking energy: -173.423 Base-Backbone interact. energy: -1.627 local terms energy: -173.034108 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -583.910862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.910862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.910862 (E_RNA) where: Base-Base interactions energy: -411.687 where: short stacking energy: -174.576 Base-Backbone interact. energy: -0.971 local terms energy: -171.252784 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -38.777 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -26.805 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: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -561.991772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.991772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.991772 (E_RNA) where: Base-Base interactions energy: -390.732 where: short stacking energy: -173.729 Base-Backbone interact. energy: -0.081 local terms energy: -171.178381 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -47.742 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: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -521.684877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.684877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.684877 (E_RNA) where: Base-Base interactions energy: -361.047 where: short stacking energy: -147.162 Base-Backbone interact. energy: -0.845 local terms energy: -159.792518 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -13.523 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: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -401.539004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.539004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.539004 (E_RNA) where: Base-Base interactions energy: -260.972 where: short stacking energy: -126.289 Base-Backbone interact. energy: 1.410 local terms energy: -141.977333 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -436.283925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.283925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.283925 (E_RNA) where: Base-Base interactions energy: -288.676 where: short stacking energy: -129.762 Base-Backbone interact. energy: -1.674 local terms energy: -145.934173 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -30.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -352.920911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.920911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.920911 (E_RNA) where: Base-Base interactions energy: -232.597 where: short stacking energy: -103.817 Base-Backbone interact. energy: 1.208 local terms energy: -121.531801 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -18.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -282.247898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.247898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.247898 (E_RNA) where: Base-Base interactions energy: -154.570 where: short stacking energy: -85.661 Base-Backbone interact. energy: -1.276 local terms energy: -126.402377 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -14.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -223.989610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.989610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.989610 (E_RNA) where: Base-Base interactions energy: -134.264 where: short stacking energy: -70.022 Base-Backbone interact. energy: 1.047 local terms energy: -90.772277 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -5.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -652.404747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.404747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.404747 (E_RNA) where: Base-Base interactions energy: -456.720 where: short stacking energy: -197.436 Base-Backbone interact. energy: -1.032 local terms energy: -194.652800 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -54.807 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: 247 Temperature: 0.950000 Total energy: -597.133180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.133180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.133180 (E_RNA) where: Base-Base interactions energy: -420.188 where: short stacking energy: -192.088 Base-Backbone interact. energy: -0.129 local terms energy: -176.816475 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -55.267 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: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -569.466054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.466054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.466054 (E_RNA) where: Base-Base interactions energy: -383.835 where: short stacking energy: -163.207 Base-Backbone interact. energy: 1.793 local terms energy: -187.424825 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -48.205 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: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -560.710154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.710154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.710154 (E_RNA) where: Base-Base interactions energy: -386.888 where: short stacking energy: -171.921 Base-Backbone interact. energy: -0.700 local terms energy: -173.122831 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -28.313 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: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -510.499969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.499969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.499969 (E_RNA) where: Base-Base interactions energy: -351.787 where: short stacking energy: -147.063 Base-Backbone interact. energy: -0.475 local terms energy: -158.238046 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -37.604 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: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -459.818136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.818136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.818136 (E_RNA) where: Base-Base interactions energy: -308.500 where: short stacking energy: -131.946 Base-Backbone interact. energy: -1.236 local terms energy: -150.082516 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -34.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -347.506191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.506191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.506191 (E_RNA) where: Base-Base interactions energy: -213.264 where: short stacking energy: -97.926 Base-Backbone interact. energy: -0.310 local terms energy: -133.931668 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -15.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -335.574765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.574765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.574765 (E_RNA) where: Base-Base interactions energy: -197.998 where: short stacking energy: -87.209 Base-Backbone interact. energy: -2.283 local terms energy: -135.293699 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -18.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -294.580911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.580911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.580911 (E_RNA) where: Base-Base interactions energy: -171.322 where: short stacking energy: -96.670 Base-Backbone interact. energy: 0.582 local terms energy: -123.840902 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -19.086 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: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -234.418216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.418216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.418216 (E_RNA) where: Base-Base interactions energy: -101.577 where: short stacking energy: -61.512 Base-Backbone interact. energy: -2.600 local terms energy: -130.241209 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -15.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -642.133026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.133026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.133026 (E_RNA) where: Base-Base interactions energy: -458.919 where: short stacking energy: -194.145 Base-Backbone interact. energy: -2.302 local terms energy: -180.911829 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -26.132 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: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -605.483908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.483908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.483908 (E_RNA) where: Base-Base interactions energy: -415.573 where: short stacking energy: -188.815 Base-Backbone interact. energy: -0.011 local terms energy: -189.899728 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -29.348 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: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -563.067580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.067580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.067580 (E_RNA) where: Base-Base interactions energy: -385.810 where: short stacking energy: -157.773 Base-Backbone interact. energy: 0.798 local terms energy: -178.055453 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -25.732 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: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -563.038421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.038421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.038421 (E_RNA) where: Base-Base interactions energy: -389.356 where: short stacking energy: -169.363 Base-Backbone interact. energy: 0.477 local terms energy: -174.158772 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -515.560500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.560500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.560500 (E_RNA) where: Base-Base interactions energy: -364.948 where: short stacking energy: -156.195 Base-Backbone interact. energy: -0.847 local terms energy: -149.766085 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -464.960825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.960825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.960825 (E_RNA) where: Base-Base interactions energy: -313.475 where: short stacking energy: -155.843 Base-Backbone interact. energy: -0.015 local terms energy: -151.470898 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -352.954234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.954234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.954234 (E_RNA) where: Base-Base interactions energy: -223.693 where: short stacking energy: -121.192 Base-Backbone interact. energy: 1.602 local terms energy: -130.863222 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -338.616559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.616559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.616559 (E_RNA) where: Base-Base interactions energy: -200.173 where: short stacking energy: -89.131 Base-Backbone interact. energy: -1.804 local terms energy: -136.640430 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -21.666 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: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -250.765010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.765010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.765010 (E_RNA) where: Base-Base interactions energy: -153.745 where: short stacking energy: -83.105 Base-Backbone interact. energy: 1.326 local terms energy: -98.346044 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -9.130 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: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -222.410325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.410325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.410325 (E_RNA) where: Base-Base interactions energy: -123.011 where: short stacking energy: -78.465 Base-Backbone interact. energy: -0.426 local terms energy: -98.972835 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -11.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -633.629827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.629827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.629827 (E_RNA) where: Base-Base interactions energy: -451.612 where: short stacking energy: -186.745 Base-Backbone interact. energy: -0.610 local terms energy: -181.407715 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -35.716 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -53.943 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: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -614.311408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.311408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.311408 (E_RNA) where: Base-Base interactions energy: -419.878 where: short stacking energy: -199.379 Base-Backbone interact. energy: -0.389 local terms energy: -194.043962 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -55.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -559.882464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.882464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.882464 (E_RNA) where: Base-Base interactions energy: -390.400 where: short stacking energy: -161.710 Base-Backbone interact. energy: -1.091 local terms energy: -168.391009 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -42.280 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: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -557.859037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.859037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.859037 (E_RNA) where: Base-Base interactions energy: -390.164 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.619 local terms energy: -167.076118 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -518.604666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.604666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.604666 (E_RNA) where: Base-Base interactions energy: -368.605 where: short stacking energy: -159.416 Base-Backbone interact. energy: 0.266 local terms energy: -150.266175 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -42.349 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: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -473.192943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.192943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.192943 (E_RNA) where: Base-Base interactions energy: -336.084 where: short stacking energy: -138.632 Base-Backbone interact. energy: 0.430 local terms energy: -137.539340 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -397.219559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.219559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.219559 (E_RNA) where: Base-Base interactions energy: -261.198 where: short stacking energy: -119.691 Base-Backbone interact. energy: -0.530 local terms energy: -135.492042 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -343.404303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.404303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.404303 (E_RNA) where: Base-Base interactions energy: -219.918 where: short stacking energy: -99.146 Base-Backbone interact. energy: -0.408 local terms energy: -123.077569 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -10.752 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: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -240.291001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.291001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.291001 (E_RNA) where: Base-Base interactions energy: -131.340 where: short stacking energy: -83.530 Base-Backbone interact. energy: 2.365 local terms energy: -111.315900 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -8.762 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: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -230.724457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.724457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.724457 (E_RNA) where: Base-Base interactions energy: -118.524 where: short stacking energy: -73.010 Base-Backbone interact. energy: -0.801 local terms energy: -111.399096 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -7.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -634.703613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.703613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.703613 (E_RNA) where: Base-Base interactions energy: -443.354 where: short stacking energy: -181.211 Base-Backbone interact. energy: -2.543 local terms energy: -188.806139 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -598.864666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.864666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.864666 (E_RNA) where: Base-Base interactions energy: -407.553 where: short stacking energy: -190.288 Base-Backbone interact. energy: 0.208 local terms energy: -191.520029 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -54.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -568.680447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.680447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.680447 (E_RNA) where: Base-Base interactions energy: -396.016 where: short stacking energy: -171.463 Base-Backbone interact. energy: -0.829 local terms energy: -171.835717 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -563.381650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.381650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.381650 (E_RNA) where: Base-Base interactions energy: -402.269 where: short stacking energy: -167.077 Base-Backbone interact. energy: 4.477 local terms energy: -165.589637 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -510.458212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.458212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.458212 (E_RNA) where: Base-Base interactions energy: -341.554 where: short stacking energy: -148.814 Base-Backbone interact. energy: -0.165 local terms energy: -168.739373 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -19.889 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: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -474.486907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.486907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.486907 (E_RNA) where: Base-Base interactions energy: -330.766 where: short stacking energy: -138.152 Base-Backbone interact. energy: -0.109 local terms energy: -143.611927 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -379.722121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.722121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.722121 (E_RNA) where: Base-Base interactions energy: -254.115 where: short stacking energy: -122.672 Base-Backbone interact. energy: -0.352 local terms energy: -125.254929 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -348.690413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.690413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.690413 (E_RNA) where: Base-Base interactions energy: -214.748 where: short stacking energy: -96.686 Base-Backbone interact. energy: -0.584 local terms energy: -133.358207 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -288.638886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.638886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.638886 (E_RNA) where: Base-Base interactions energy: -162.731 where: short stacking energy: -64.079 Base-Backbone interact. energy: 0.548 local terms energy: -126.455521 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -14.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -240.501141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.501141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.501141 (E_RNA) where: Base-Base interactions energy: -134.642 where: short stacking energy: -83.837 Base-Backbone interact. energy: -0.039 local terms energy: -105.819989 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -5.422 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: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -634.495125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.495125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.495125 (E_RNA) where: Base-Base interactions energy: -437.264 where: short stacking energy: -175.593 Base-Backbone interact. energy: -1.663 local terms energy: -195.567847 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -54.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -582.886041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.886041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.886041 (E_RNA) where: Base-Base interactions energy: -402.906 where: short stacking energy: -181.393 Base-Backbone interact. energy: 1.212 local terms energy: -181.192704 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -45.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -590.770151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.770151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.770151 (E_RNA) where: Base-Base interactions energy: -392.603 where: short stacking energy: -182.707 Base-Backbone interact. energy: -1.131 local terms energy: -197.035745 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -58.447 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: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -563.547498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.547498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.547498 (E_RNA) where: Base-Base interactions energy: -404.102 where: short stacking energy: -155.211 Base-Backbone interact. energy: 1.609 local terms energy: -161.054454 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -508.529504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.529504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.529504 (E_RNA) where: Base-Base interactions energy: -351.856 where: short stacking energy: -145.819 Base-Backbone interact. energy: -0.613 local terms energy: -156.060421 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -38.638 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: 251 Temperature: 1.150000 Total energy: -381.722678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.722678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.722678 (E_RNA) where: Base-Base interactions energy: -237.063 where: short stacking energy: -122.306 Base-Backbone interact. energy: -1.872 local terms energy: -142.787393 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -29.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -440.093984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.093984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.093984 (E_RNA) where: Base-Base interactions energy: -296.903 where: short stacking energy: -115.683 Base-Backbone interact. energy: 0.804 local terms energy: -143.994698 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -28.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -345.991516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.991516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.991516 (E_RNA) where: Base-Base interactions energy: -215.269 where: short stacking energy: -108.276 Base-Backbone interact. energy: -1.009 local terms energy: -129.713228 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -299.564092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.564092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.564092 (E_RNA) where: Base-Base interactions energy: -181.507 where: short stacking energy: -101.533 Base-Backbone interact. energy: -0.209 local terms energy: -117.847579 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -25.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -237.421440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.421440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.421440 (E_RNA) where: Base-Base interactions energy: -118.094 where: short stacking energy: -73.066 Base-Backbone interact. energy: -0.516 local terms energy: -118.811793 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -37.009 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -10.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -640.742443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.742443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.742443 (E_RNA) where: Base-Base interactions energy: -453.757 where: short stacking energy: -186.442 Base-Backbone interact. energy: -1.215 local terms energy: -185.769456 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -55.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -565.738594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.738594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.738594 (E_RNA) where: Base-Base interactions energy: -394.049 where: short stacking energy: -163.434 Base-Backbone interact. energy: 1.138 local terms energy: -172.827255 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -36.681 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -555.158571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.158571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.158571 (E_RNA) where: Base-Base interactions energy: -389.658 where: short stacking energy: -166.712 Base-Backbone interact. energy: -1.403 local terms energy: -164.097617 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -569.276400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.276400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.276400 (E_RNA) where: Base-Base interactions energy: -391.119 where: short stacking energy: -174.006 Base-Backbone interact. energy: -0.070 local terms energy: -178.086739 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -53.705 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: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -548.585505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.585505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.585505 (E_RNA) where: Base-Base interactions energy: -403.271 where: short stacking energy: -150.386 Base-Backbone interact. energy: 0.186 local terms energy: -145.500562 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -378.900860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.900860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.900860 (E_RNA) where: Base-Base interactions energy: -245.221 where: short stacking energy: -122.187 Base-Backbone interact. energy: -0.167 local terms energy: -133.513115 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -27.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -430.149496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.149496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.149496 (E_RNA) where: Base-Base interactions energy: -280.316 where: short stacking energy: -126.394 Base-Backbone interact. energy: -1.576 local terms energy: -148.258417 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -337.794160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.794160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.794160 (E_RNA) where: Base-Base interactions energy: -214.923 where: short stacking energy: -92.574 Base-Backbone interact. energy: -0.709 local terms energy: -122.162736 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -37.642 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -278.472958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.472958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.472958 (E_RNA) where: Base-Base interactions energy: -165.859 where: short stacking energy: -101.332 Base-Backbone interact. energy: -0.519 local terms energy: -112.094950 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -18.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -229.606057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.606057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.606057 (E_RNA) where: Base-Base interactions energy: -127.203 where: short stacking energy: -67.904 Base-Backbone interact. energy: -1.200 local terms energy: -101.202734 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -9.968 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: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -639.377343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.377343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.377343 (E_RNA) where: Base-Base interactions energy: -443.165 where: short stacking energy: -192.142 Base-Backbone interact. energy: -2.429 local terms energy: -193.782860 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -55.232 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: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -576.812972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.812972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.812972 (E_RNA) where: Base-Base interactions energy: -402.900 where: short stacking energy: -174.738 Base-Backbone interact. energy: -2.004 local terms energy: -171.908899 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -565.270714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.270714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.270714 (E_RNA) where: Base-Base interactions energy: -400.560 where: short stacking energy: -173.253 Base-Backbone interact. energy: -1.106 local terms energy: -163.604789 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -560.169288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.169288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.169288 (E_RNA) where: Base-Base interactions energy: -384.027 where: short stacking energy: -163.292 Base-Backbone interact. energy: -0.415 local terms energy: -175.727616 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -36.902 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -527.772165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.772165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.772165 (E_RNA) where: Base-Base interactions energy: -370.293 where: short stacking energy: -155.517 Base-Backbone interact. energy: -0.444 local terms energy: -157.034900 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -465.562583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.562583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.562583 (E_RNA) where: Base-Base interactions energy: -326.844 where: short stacking energy: -137.077 Base-Backbone interact. energy: 0.888 local terms energy: -139.606653 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -366.902213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.902213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.902213 (E_RNA) where: Base-Base interactions energy: -228.595 where: short stacking energy: -115.340 Base-Backbone interact. energy: -0.371 local terms energy: -137.935859 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -26.474 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: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -276.964753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.964753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.964753 (E_RNA) where: Base-Base interactions energy: -169.616 where: short stacking energy: -98.344 Base-Backbone interact. energy: -0.266 local terms energy: -107.082484 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -7.639 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: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -339.881312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.881312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.881312 (E_RNA) where: Base-Base interactions energy: -201.147 where: short stacking energy: -95.511 Base-Backbone interact. energy: -1.085 local terms energy: -137.648946 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -28.160 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: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -225.590713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.590713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.590713 (E_RNA) where: Base-Base interactions energy: -113.902 where: short stacking energy: -65.209 Base-Backbone interact. energy: -0.669 local terms energy: -111.020153 where: bonds (distance) C4'-P energy: -39.788 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: 0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -628.745095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.745095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.745095 (E_RNA) where: Base-Base interactions energy: -439.263 where: short stacking energy: -182.268 Base-Backbone interact. energy: -1.569 local terms energy: -187.913461 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -49.877 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: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -586.346043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.346043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.346043 (E_RNA) where: Base-Base interactions energy: -406.196 where: short stacking energy: -173.803 Base-Backbone interact. energy: 1.405 local terms energy: -181.554904 where: bonds (distance) C4'-P energy: -35.879 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -31.115 tors. eta vs tors. theta energy: -46.539 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: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -566.041038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.041038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.041038 (E_RNA) where: Base-Base interactions energy: -403.910 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.119 local terms energy: -162.011525 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -553.381524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.381524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.381524 (E_RNA) where: Base-Base interactions energy: -384.147 where: short stacking energy: -155.092 Base-Backbone interact. energy: -0.671 local terms energy: -168.563866 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -479.212730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.212730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.212730 (E_RNA) where: Base-Base interactions energy: -321.797 where: short stacking energy: -145.796 Base-Backbone interact. energy: 0.732 local terms energy: -158.148515 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -494.483723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.483723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.483723 (E_RNA) where: Base-Base interactions energy: -350.292 where: short stacking energy: -135.610 Base-Backbone interact. energy: -1.642 local terms energy: -142.549835 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -31.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -370.855906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.855906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.855906 (E_RNA) where: Base-Base interactions energy: -240.009 where: short stacking energy: -110.208 Base-Backbone interact. energy: -1.491 local terms energy: -129.356032 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -23.759 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: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -308.377536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.377536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.377536 (E_RNA) where: Base-Base interactions energy: -179.111 where: short stacking energy: -112.750 Base-Backbone interact. energy: -0.962 local terms energy: -128.304284 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -24.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -326.458963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.458963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.458963 (E_RNA) where: Base-Base interactions energy: -201.608 where: short stacking energy: -94.122 Base-Backbone interact. energy: 2.577 local terms energy: -127.428656 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -220.303564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.303564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.303564 (E_RNA) where: Base-Base interactions energy: -115.980 where: short stacking energy: -70.206 Base-Backbone interact. energy: -0.035 local terms energy: -104.288540 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -5.811 tors. eta vs tors. theta energy: -13.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -647.505946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.505946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.505946 (E_RNA) where: Base-Base interactions energy: -453.508 where: short stacking energy: -184.057 Base-Backbone interact. energy: -2.620 local terms energy: -191.378172 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -54.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -560.623556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.623556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.623556 (E_RNA) where: Base-Base interactions energy: -389.806 where: short stacking energy: -172.819 Base-Backbone interact. energy: 0.039 local terms energy: -170.856519 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -48.190 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: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -580.773965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.773965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.773965 (E_RNA) where: Base-Base interactions energy: -380.954 where: short stacking energy: -179.963 Base-Backbone interact. energy: -1.000 local terms energy: -198.819720 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -55.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -554.159539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.159539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.159539 (E_RNA) where: Base-Base interactions energy: -392.251 where: short stacking energy: -173.140 Base-Backbone interact. energy: -0.091 local terms energy: -161.817665 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -49.128 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: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -495.504777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.504777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.504777 (E_RNA) where: Base-Base interactions energy: -340.973 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.854 local terms energy: -153.677995 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -36.521 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: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -493.402008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.402008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.402008 (E_RNA) where: Base-Base interactions energy: -349.265 where: short stacking energy: -146.323 Base-Backbone interact. energy: -0.729 local terms energy: -143.408544 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -37.743 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: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -398.039393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.039393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.039393 (E_RNA) where: Base-Base interactions energy: -231.842 where: short stacking energy: -117.690 Base-Backbone interact. energy: -1.052 local terms energy: -165.145850 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -280.344856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.344856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.344856 (E_RNA) where: Base-Base interactions energy: -160.849 where: short stacking energy: -95.663 Base-Backbone interact. energy: -0.228 local terms energy: -119.268140 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -8.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -278.258642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.258642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.258642 (E_RNA) where: Base-Base interactions energy: -159.621 where: short stacking energy: -76.189 Base-Backbone interact. energy: 1.868 local terms energy: -120.505892 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -15.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -227.238077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.238077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.238077 (E_RNA) where: Base-Base interactions energy: -112.187 where: short stacking energy: -57.967 Base-Backbone interact. energy: -0.355 local terms energy: -114.695884 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -646.705822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.705822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.705822 (E_RNA) where: Base-Base interactions energy: -440.753 where: short stacking energy: -181.129 Base-Backbone interact. energy: -2.487 local terms energy: -203.465235 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -52.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -575.169747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.169747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.169747 (E_RNA) where: Base-Base interactions energy: -399.962 where: short stacking energy: -179.686 Base-Backbone interact. energy: -0.138 local terms energy: -175.069913 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -41.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -590.123366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.123366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.123366 (E_RNA) where: Base-Base interactions energy: -405.723 where: short stacking energy: -175.842 Base-Backbone interact. energy: -0.133 local terms energy: -184.267519 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -52.258 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: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -587.549572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.549572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.549572 (E_RNA) where: Base-Base interactions energy: -401.349 where: short stacking energy: -185.274 Base-Backbone interact. energy: -0.043 local terms energy: -186.157239 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -55.027 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: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -511.887315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.887315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.887315 (E_RNA) where: Base-Base interactions energy: -346.032 where: short stacking energy: -150.525 Base-Backbone interact. energy: 0.334 local terms energy: -166.189163 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -466.388659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.388659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.388659 (E_RNA) where: Base-Base interactions energy: -327.074 where: short stacking energy: -123.750 Base-Backbone interact. energy: -0.385 local terms energy: -138.929657 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -393.999373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.999373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.999373 (E_RNA) where: Base-Base interactions energy: -245.212 where: short stacking energy: -126.080 Base-Backbone interact. energy: -1.502 local terms energy: -147.284738 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -273.098936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.098936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.098936 (E_RNA) where: Base-Base interactions energy: -139.718 where: short stacking energy: -75.811 Base-Backbone interact. energy: 0.190 local terms energy: -133.570976 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -15.695 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: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -329.784572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.784572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.784572 (E_RNA) where: Base-Base interactions energy: -209.069 where: short stacking energy: -89.775 Base-Backbone interact. energy: 0.079 local terms energy: -120.793772 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -7.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -255.862671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.862671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.862671 (E_RNA) where: Base-Base interactions energy: -142.918 where: short stacking energy: -66.450 Base-Backbone interact. energy: -1.166 local terms energy: -111.778144 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -6.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -646.566545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.566545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.566545 (E_RNA) where: Base-Base interactions energy: -458.526 where: short stacking energy: -189.494 Base-Backbone interact. energy: -1.909 local terms energy: -186.131250 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -54.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -601.166506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.166506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.166506 (E_RNA) where: Base-Base interactions energy: -415.635 where: short stacking energy: -183.468 Base-Backbone interact. energy: -0.056 local terms energy: -185.475708 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -571.712586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.712586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.712586 (E_RNA) where: Base-Base interactions energy: -391.113 where: short stacking energy: -173.954 Base-Backbone interact. energy: -0.267 local terms energy: -180.332856 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -571.274555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.274555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.274555 (E_RNA) where: Base-Base interactions energy: -398.896 where: short stacking energy: -179.330 Base-Backbone interact. energy: -2.004 local terms energy: -170.373962 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -52.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -510.946379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.946379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.946379 (E_RNA) where: Base-Base interactions energy: -351.235 where: short stacking energy: -155.800 Base-Backbone interact. energy: 0.309 local terms energy: -160.019631 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -20.082 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: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -494.099490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.099490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.099490 (E_RNA) where: Base-Base interactions energy: -344.591 where: short stacking energy: -141.743 Base-Backbone interact. energy: -1.857 local terms energy: -147.651847 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -362.697979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.697979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.697979 (E_RNA) where: Base-Base interactions energy: -236.682 where: short stacking energy: -119.166 Base-Backbone interact. energy: -0.002 local terms energy: -126.014086 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -363.336071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.336071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.336071 (E_RNA) where: Base-Base interactions energy: -243.961 where: short stacking energy: -105.199 Base-Backbone interact. energy: 0.289 local terms energy: -119.664564 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -21.276 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: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -247.389793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.389793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.389793 (E_RNA) where: Base-Base interactions energy: -138.075 where: short stacking energy: -86.050 Base-Backbone interact. energy: 0.020 local terms energy: -109.335279 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -8.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -234.636077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.636077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.636077 (E_RNA) where: Base-Base interactions energy: -139.178 where: short stacking energy: -77.843 Base-Backbone interact. energy: 1.169 local terms energy: -96.627188 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -0.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -652.247638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.247638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.247638 (E_RNA) where: Base-Base interactions energy: -462.479 where: short stacking energy: -194.568 Base-Backbone interact. energy: -2.167 local terms energy: -187.601882 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -52.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -589.485382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.485382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.485382 (E_RNA) where: Base-Base interactions energy: -412.619 where: short stacking energy: -165.714 Base-Backbone interact. energy: -0.257 local terms energy: -176.609622 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -576.329687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.329687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.329687 (E_RNA) where: Base-Base interactions energy: -390.867 where: short stacking energy: -176.261 Base-Backbone interact. energy: -0.328 local terms energy: -185.134219 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -55.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -557.351435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.351435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.351435 (E_RNA) where: Base-Base interactions energy: -397.971 where: short stacking energy: -173.590 Base-Backbone interact. energy: 0.599 local terms energy: -159.979425 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -519.803581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.803581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.803581 (E_RNA) where: Base-Base interactions energy: -351.569 where: short stacking energy: -138.791 Base-Backbone interact. energy: -1.442 local terms energy: -166.792898 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -466.794821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.794821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.794821 (E_RNA) where: Base-Base interactions energy: -315.982 where: short stacking energy: -142.136 Base-Backbone interact. energy: -3.064 local terms energy: -147.748798 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -22.534 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: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -400.038909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.038909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.038909 (E_RNA) where: Base-Base interactions energy: -267.957 where: short stacking energy: -102.644 Base-Backbone interact. energy: -0.908 local terms energy: -131.174160 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -346.637018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.637018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.637018 (E_RNA) where: Base-Base interactions energy: -213.165 where: short stacking energy: -108.097 Base-Backbone interact. energy: 0.914 local terms energy: -134.385861 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -20.879 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: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -258.181399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.181399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.181399 (E_RNA) where: Base-Base interactions energy: -138.106 where: short stacking energy: -87.795 Base-Backbone interact. energy: -1.128 local terms energy: -118.947878 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -12.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -208.109558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.109558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.109558 (E_RNA) where: Base-Base interactions energy: -110.017 where: short stacking energy: -56.273 Base-Backbone interact. energy: 1.101 local terms energy: -99.193960 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: 3.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -646.643961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.643961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.643961 (E_RNA) where: Base-Base interactions energy: -461.545 where: short stacking energy: -190.728 Base-Backbone interact. energy: 0.658 local terms energy: -185.756310 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -53.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -576.806379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.806379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.806379 (E_RNA) where: Base-Base interactions energy: -405.914 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.498 local terms energy: -170.394536 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -598.961765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.961765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.961765 (E_RNA) where: Base-Base interactions energy: -403.717 where: short stacking energy: -178.703 Base-Backbone interact. energy: -0.411 local terms energy: -194.833524 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -54.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -505.084330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.084330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.084330 (E_RNA) where: Base-Base interactions energy: -363.085 where: short stacking energy: -148.944 Base-Backbone interact. energy: 0.113 local terms energy: -142.112050 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -526.503675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.503675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.503675 (E_RNA) where: Base-Base interactions energy: -367.540 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.097 local terms energy: -158.866591 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -19.753 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: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -472.407762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.407762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.407762 (E_RNA) where: Base-Base interactions energy: -322.002 where: short stacking energy: -153.199 Base-Backbone interact. energy: -0.780 local terms energy: -149.625911 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -383.825796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.825796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.825796 (E_RNA) where: Base-Base interactions energy: -235.185 where: short stacking energy: -113.567 Base-Backbone interact. energy: -0.781 local terms energy: -147.859673 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -26.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -373.273983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.273983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.273983 (E_RNA) where: Base-Base interactions energy: -231.699 where: short stacking energy: -106.819 Base-Backbone interact. energy: -0.974 local terms energy: -140.600524 where: bonds (distance) C4'-P energy: -33.774 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -25.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -272.255191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.255191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.255191 (E_RNA) where: Base-Base interactions energy: -155.546 where: short stacking energy: -76.366 Base-Backbone interact. energy: -0.202 local terms energy: -116.507421 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -5.255 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: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -279.453168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.453168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.453168 (E_RNA) where: Base-Base interactions energy: -172.304 where: short stacking energy: -83.882 Base-Backbone interact. energy: 0.241 local terms energy: -107.390325 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -9.203 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: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -642.170958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.170958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.170958 (E_RNA) where: Base-Base interactions energy: -448.287 where: short stacking energy: -189.760 Base-Backbone interact. energy: -2.028 local terms energy: -191.855365 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -54.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -584.590320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.590320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.590320 (E_RNA) where: Base-Base interactions energy: -398.973 where: short stacking energy: -172.951 Base-Backbone interact. energy: 0.651 local terms energy: -186.268249 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -593.729255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.729255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.729255 (E_RNA) where: Base-Base interactions energy: -408.676 where: short stacking energy: -188.280 Base-Backbone interact. energy: 0.239 local terms energy: -185.292000 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -544.130578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.130578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.130578 (E_RNA) where: Base-Base interactions energy: -375.970 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.039 local terms energy: -168.121652 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -530.920892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.920892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.920892 (E_RNA) where: Base-Base interactions energy: -370.837 where: short stacking energy: -176.824 Base-Backbone interact. energy: -0.309 local terms energy: -159.775023 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -45.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -465.426483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.426483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.426483 (E_RNA) where: Base-Base interactions energy: -309.162 where: short stacking energy: -130.817 Base-Backbone interact. energy: 1.189 local terms energy: -157.453631 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -36.949 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: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -361.879805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.879805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.879805 (E_RNA) where: Base-Base interactions energy: -234.933 where: short stacking energy: -119.568 Base-Backbone interact. energy: -0.742 local terms energy: -126.204520 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -361.394771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.394771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.394771 (E_RNA) where: Base-Base interactions energy: -242.383 where: short stacking energy: -110.572 Base-Backbone interact. energy: 0.256 local terms energy: -119.268150 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -19.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -317.395002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.395002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.395002 (E_RNA) where: Base-Base interactions energy: -202.702 where: short stacking energy: -89.895 Base-Backbone interact. energy: -0.984 local terms energy: -113.708256 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -15.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -234.416723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.416723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.416723 (E_RNA) where: Base-Base interactions energy: -136.707 where: short stacking energy: -74.509 Base-Backbone interact. energy: -0.395 local terms energy: -97.314577 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -2.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -646.992823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.992823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.992823 (E_RNA) where: Base-Base interactions energy: -462.091 where: short stacking energy: -184.300 Base-Backbone interact. energy: -0.893 local terms energy: -184.007902 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -54.534 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: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -599.212686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.212686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.212686 (E_RNA) where: Base-Base interactions energy: -415.545 where: short stacking energy: -197.779 Base-Backbone interact. energy: -0.683 local terms energy: -182.984813 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -58.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -589.471828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.471828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.471828 (E_RNA) where: Base-Base interactions energy: -413.832 where: short stacking energy: -187.601 Base-Backbone interact. energy: -2.230 local terms energy: -173.410072 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -525.336284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.336284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.336284 (E_RNA) where: Base-Base interactions energy: -353.090 where: short stacking energy: -157.351 Base-Backbone interact. energy: 2.472 local terms energy: -174.718757 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -24.508 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: 261 Temperature: 1.100000 Total energy: -511.625620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.625620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.625620 (E_RNA) where: Base-Base interactions energy: -345.707 where: short stacking energy: -151.426 Base-Backbone interact. energy: 0.883 local terms energy: -166.801455 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -20.301 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: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -467.745610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.745610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.745610 (E_RNA) where: Base-Base interactions energy: -315.732 where: short stacking energy: -135.512 Base-Backbone interact. energy: -1.271 local terms energy: -150.743414 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -36.185 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: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -349.747847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.747847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.747847 (E_RNA) where: Base-Base interactions energy: -223.728 where: short stacking energy: -102.073 Base-Backbone interact. energy: -0.989 local terms energy: -125.030890 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -17.963 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: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -373.964120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.964120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.964120 (E_RNA) where: Base-Base interactions energy: -239.501 where: short stacking energy: -130.358 Base-Backbone interact. energy: -0.613 local terms energy: -133.850192 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -27.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -338.443276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.443276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.443276 (E_RNA) where: Base-Base interactions energy: -199.758 where: short stacking energy: -94.303 Base-Backbone interact. energy: -0.206 local terms energy: -138.478982 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -19.451 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: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -228.347635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.347635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.347635 (E_RNA) where: Base-Base interactions energy: -136.866 where: short stacking energy: -72.484 Base-Backbone interact. energy: 4.603 local terms energy: -96.084227 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -6.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -655.782432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.782432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.782432 (E_RNA) where: Base-Base interactions energy: -465.147 where: short stacking energy: -189.103 Base-Backbone interact. energy: -3.681 local terms energy: -186.954229 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -594.352419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.352419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.352419 (E_RNA) where: Base-Base interactions energy: -411.635 where: short stacking energy: -190.485 Base-Backbone interact. energy: 0.526 local terms energy: -183.243297 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -23.445 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: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -578.977603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.977603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.977603 (E_RNA) where: Base-Base interactions energy: -402.452 where: short stacking energy: -182.600 Base-Backbone interact. energy: -1.510 local terms energy: -175.015511 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -520.873532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.873532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.873532 (E_RNA) where: Base-Base interactions energy: -367.189 where: short stacking energy: -158.005 Base-Backbone interact. energy: -0.323 local terms energy: -153.361588 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -19.727 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: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -485.889420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.889420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.889420 (E_RNA) where: Base-Base interactions energy: -329.963 where: short stacking energy: -154.686 Base-Backbone interact. energy: -0.869 local terms energy: -155.057508 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -33.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -514.732194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.732194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.732194 (E_RNA) where: Base-Base interactions energy: -350.870 where: short stacking energy: -145.809 Base-Backbone interact. energy: -0.567 local terms energy: -163.295538 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -383.202453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.202453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.202453 (E_RNA) where: Base-Base interactions energy: -239.209 where: short stacking energy: -105.468 Base-Backbone interact. energy: -0.544 local terms energy: -143.449104 where: bonds (distance) C4'-P energy: -32.663 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -330.655644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.655644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.655644 (E_RNA) where: Base-Base interactions energy: -205.002 where: short stacking energy: -95.303 Base-Backbone interact. energy: 1.073 local terms energy: -126.726522 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -16.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -343.021999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.021999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.021999 (E_RNA) where: Base-Base interactions energy: -220.068 where: short stacking energy: -101.321 Base-Backbone interact. energy: 0.724 local terms energy: -123.678064 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -20.366 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: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -233.027850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.027850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.027850 (E_RNA) where: Base-Base interactions energy: -122.028 where: short stacking energy: -71.807 Base-Backbone interact. energy: -0.087 local terms energy: -110.912729 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -3.535 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: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -643.659484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.659484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.659484 (E_RNA) where: Base-Base interactions energy: -445.654 where: short stacking energy: -193.592 Base-Backbone interact. energy: -0.037 local terms energy: -197.967759 where: bonds (distance) C4'-P energy: -36.195 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -53.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -593.297891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.297891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.297891 (E_RNA) where: Base-Base interactions energy: -403.616 where: short stacking energy: -183.673 Base-Backbone interact. energy: -1.913 local terms energy: -187.768811 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -583.950744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.950744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.950744 (E_RNA) where: Base-Base interactions energy: -412.004 where: short stacking energy: -179.543 Base-Backbone interact. energy: 0.402 local terms energy: -172.348598 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -55.348 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: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -557.297171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.297171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.297171 (E_RNA) where: Base-Base interactions energy: -384.503 where: short stacking energy: -168.964 Base-Backbone interact. energy: -0.006 local terms energy: -172.787861 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -45.439 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: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -496.586605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.586605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.586605 (E_RNA) where: Base-Base interactions energy: -342.822 where: short stacking energy: -147.774 Base-Backbone interact. energy: -1.545 local terms energy: -152.220023 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -522.141674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.141674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.141674 (E_RNA) where: Base-Base interactions energy: -361.393 where: short stacking energy: -157.532 Base-Backbone interact. energy: -0.152 local terms energy: -160.596002 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -42.019 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: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -365.073638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.073638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.073638 (E_RNA) where: Base-Base interactions energy: -216.120 where: short stacking energy: -111.350 Base-Backbone interact. energy: -0.325 local terms energy: -148.628975 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -19.042 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: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -371.707239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.707239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.707239 (E_RNA) where: Base-Base interactions energy: -250.280 where: short stacking energy: -116.049 Base-Backbone interact. energy: 3.246 local terms energy: -124.673132 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -25.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -314.769975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.769975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.769975 (E_RNA) where: Base-Base interactions energy: -198.012 where: short stacking energy: -77.377 Base-Backbone interact. energy: -1.371 local terms energy: -115.387098 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -10.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -248.358975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.358975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.358975 (E_RNA) where: Base-Base interactions energy: -153.228 where: short stacking energy: -61.222 Base-Backbone interact. energy: -0.828 local terms energy: -94.302764 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -4.321 tors. eta vs tors. theta energy: -1.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -646.905191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.905191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.905191 (E_RNA) where: Base-Base interactions energy: -452.050 where: short stacking energy: -188.206 Base-Backbone interact. energy: -1.003 local terms energy: -193.852014 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -588.753346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.753346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.753346 (E_RNA) where: Base-Base interactions energy: -404.499 where: short stacking energy: -175.612 Base-Backbone interact. energy: 0.330 local terms energy: -184.584645 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -47.636 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: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -580.810984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.810984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.810984 (E_RNA) where: Base-Base interactions energy: -394.914 where: short stacking energy: -176.567 Base-Backbone interact. energy: -0.684 local terms energy: -185.213284 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -54.016 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: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -554.066064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.066064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.066064 (E_RNA) where: Base-Base interactions energy: -399.531 where: short stacking energy: -161.405 Base-Backbone interact. energy: 0.975 local terms energy: -155.509941 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -538.185664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.185664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.185664 (E_RNA) where: Base-Base interactions energy: -374.142 where: short stacking energy: -157.596 Base-Backbone interact. energy: -1.046 local terms energy: -162.997485 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -498.967222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.967222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.967222 (E_RNA) where: Base-Base interactions energy: -339.991 where: short stacking energy: -142.053 Base-Backbone interact. energy: -0.445 local terms energy: -158.531366 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -41.959 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: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -362.240053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.240053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.240053 (E_RNA) where: Base-Base interactions energy: -224.845 where: short stacking energy: -111.449 Base-Backbone interact. energy: -2.291 local terms energy: -135.103430 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -26.708 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: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -359.068571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.068571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.068571 (E_RNA) where: Base-Base interactions energy: -244.238 where: short stacking energy: -118.926 Base-Backbone interact. energy: -0.622 local terms energy: -114.208590 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -21.956 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: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -339.406671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.406671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.406671 (E_RNA) where: Base-Base interactions energy: -200.427 where: short stacking energy: -86.829 Base-Backbone interact. energy: 0.196 local terms energy: -139.175735 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -14.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -219.441747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.441747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.441747 (E_RNA) where: Base-Base interactions energy: -114.260 where: short stacking energy: -63.658 Base-Backbone interact. energy: -1.238 local terms energy: -103.943663 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -6.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -638.099179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.099179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.099179 (E_RNA) where: Base-Base interactions energy: -447.787 where: short stacking energy: -190.219 Base-Backbone interact. energy: -1.196 local terms energy: -189.116649 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -600.302059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.302059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.302059 (E_RNA) where: Base-Base interactions energy: -406.783 where: short stacking energy: -197.182 Base-Backbone interact. energy: -0.075 local terms energy: -193.443729 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -59.518 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: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -584.190322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.190322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.190322 (E_RNA) where: Base-Base interactions energy: -410.775 where: short stacking energy: -182.914 Base-Backbone interact. energy: -1.009 local terms energy: -172.406273 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -547.380856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.380856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.380856 (E_RNA) where: Base-Base interactions energy: -368.001 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.818 local terms energy: -178.561653 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -51.633 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: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -533.482779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.482779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.482779 (E_RNA) where: Base-Base interactions energy: -366.042 where: short stacking energy: -144.090 Base-Backbone interact. energy: -0.274 local terms energy: -167.166893 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -502.126069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.126069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.126069 (E_RNA) where: Base-Base interactions energy: -346.033 where: short stacking energy: -145.882 Base-Backbone interact. energy: -1.288 local terms energy: -154.804835 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -367.497489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.497489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.497489 (E_RNA) where: Base-Base interactions energy: -227.870 where: short stacking energy: -103.063 Base-Backbone interact. energy: -0.320 local terms energy: -139.307412 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -20.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -369.796590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.796590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.796590 (E_RNA) where: Base-Base interactions energy: -230.019 where: short stacking energy: -96.044 Base-Backbone interact. energy: -0.783 local terms energy: -138.994046 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -29.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -306.038133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.038133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.038133 (E_RNA) where: Base-Base interactions energy: -182.549 where: short stacking energy: -88.393 Base-Backbone interact. energy: -0.753 local terms energy: -122.735926 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -14.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -228.891317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.891317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.891317 (E_RNA) where: Base-Base interactions energy: -118.409 where: short stacking energy: -62.280 Base-Backbone interact. energy: -1.531 local terms energy: -108.951176 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -6.643 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: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -636.992119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.992119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.992119 (E_RNA) where: Base-Base interactions energy: -450.776 where: short stacking energy: -189.641 Base-Backbone interact. energy: -2.751 local terms energy: -183.465670 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -55.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -600.024027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.024027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.024027 (E_RNA) where: Base-Base interactions energy: -410.134 where: short stacking energy: -187.350 Base-Backbone interact. energy: -0.018 local terms energy: -189.872178 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -52.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -545.214110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.214110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.214110 (E_RNA) where: Base-Base interactions energy: -363.158 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.750 local terms energy: -181.305750 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -28.229 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: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -581.669963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.669963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.669963 (E_RNA) where: Base-Base interactions energy: -403.204 where: short stacking energy: -174.666 Base-Backbone interact. energy: -0.996 local terms energy: -177.469522 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -52.714 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: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -519.431543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.431543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.431543 (E_RNA) where: Base-Base interactions energy: -343.343 where: short stacking energy: -151.384 Base-Backbone interact. energy: -0.614 local terms energy: -175.473911 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -484.074824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.074824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.074824 (E_RNA) where: Base-Base interactions energy: -334.322 where: short stacking energy: -153.114 Base-Backbone interact. energy: -0.360 local terms energy: -149.392794 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -364.999195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.999195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.999195 (E_RNA) where: Base-Base interactions energy: -221.988 where: short stacking energy: -102.026 Base-Backbone interact. energy: -0.952 local terms energy: -142.059103 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -17.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -347.791776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.791776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.791776 (E_RNA) where: Base-Base interactions energy: -220.030 where: short stacking energy: -102.337 Base-Backbone interact. energy: -0.534 local terms energy: -127.228231 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -22.090 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: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -315.181499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.181499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.181499 (E_RNA) where: Base-Base interactions energy: -196.502 where: short stacking energy: -88.210 Base-Backbone interact. energy: -0.480 local terms energy: -118.198972 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -10.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -252.129841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.129841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.129841 (E_RNA) where: Base-Base interactions energy: -137.738 where: short stacking energy: -78.709 Base-Backbone interact. energy: -0.241 local terms energy: -114.150802 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -16.109 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: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -636.388800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.388800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.388800 (E_RNA) where: Base-Base interactions energy: -451.701 where: short stacking energy: -195.663 Base-Backbone interact. energy: -2.246 local terms energy: -182.441450 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -39.825 flat angles P-C4'-P energy: -32.349 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -599.940965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.940965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.940965 (E_RNA) where: Base-Base interactions energy: -414.769 where: short stacking energy: -182.939 Base-Backbone interact. energy: -0.411 local terms energy: -184.761548 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -56.828 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: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -559.660863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.660863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.660863 (E_RNA) where: Base-Base interactions energy: -391.258 where: short stacking energy: -178.681 Base-Backbone interact. energy: 0.090 local terms energy: -168.492318 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -23.838 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: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -547.043144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.043144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.043144 (E_RNA) where: Base-Base interactions energy: -371.700 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.499 local terms energy: -174.844171 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -495.429752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.429752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.429752 (E_RNA) where: Base-Base interactions energy: -336.337 where: short stacking energy: -154.363 Base-Backbone interact. energy: -0.239 local terms energy: -158.853968 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -35.050 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: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -472.930519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.930519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.930519 (E_RNA) where: Base-Base interactions energy: -330.860 where: short stacking energy: -143.882 Base-Backbone interact. energy: -0.455 local terms energy: -141.615816 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -359.819910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.819910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.819910 (E_RNA) where: Base-Base interactions energy: -227.227 where: short stacking energy: -104.183 Base-Backbone interact. energy: -0.741 local terms energy: -131.852506 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -21.209 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: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -377.400999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.400999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.400999 (E_RNA) where: Base-Base interactions energy: -227.364 where: short stacking energy: -104.755 Base-Backbone interact. energy: -0.687 local terms energy: -149.349485 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -34.935 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -21.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -308.821239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.821239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.821239 (E_RNA) where: Base-Base interactions energy: -202.702 where: short stacking energy: -76.670 Base-Backbone interact. energy: 2.448 local terms energy: -108.567609 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -1.853 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: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -215.779399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.779399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.779399 (E_RNA) where: Base-Base interactions energy: -117.844 where: short stacking energy: -75.004 Base-Backbone interact. energy: -2.484 local terms energy: -95.451028 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: 0.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -639.115900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.115900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.115900 (E_RNA) where: Base-Base interactions energy: -452.112 where: short stacking energy: -188.778 Base-Backbone interact. energy: -1.894 local terms energy: -185.109749 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -604.744763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.744763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.744763 (E_RNA) where: Base-Base interactions energy: -410.387 where: short stacking energy: -177.441 Base-Backbone interact. energy: 0.341 local terms energy: -194.699029 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -54.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -575.120345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.120345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.120345 (E_RNA) where: Base-Base interactions energy: -390.292 where: short stacking energy: -170.560 Base-Backbone interact. energy: -1.795 local terms energy: -183.033433 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -52.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -547.001493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.001493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.001493 (E_RNA) where: Base-Base interactions energy: -379.893 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.161 local terms energy: -166.947457 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -46.175 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: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -476.870624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.870624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.870624 (E_RNA) where: Base-Base interactions energy: -312.915 where: short stacking energy: -128.336 Base-Backbone interact. energy: 1.567 local terms energy: -165.522467 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -505.509156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.509156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.509156 (E_RNA) where: Base-Base interactions energy: -343.047 where: short stacking energy: -156.454 Base-Backbone interact. energy: -0.229 local terms energy: -162.233491 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -370.845647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.845647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.845647 (E_RNA) where: Base-Base interactions energy: -248.736 where: short stacking energy: -128.844 Base-Backbone interact. energy: 3.043 local terms energy: -125.152872 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -365.803865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.803865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.803865 (E_RNA) where: Base-Base interactions energy: -225.826 where: short stacking energy: -117.967 Base-Backbone interact. energy: 0.289 local terms energy: -140.266788 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -26.434 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: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -330.883545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.883545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.883545 (E_RNA) where: Base-Base interactions energy: -198.024 where: short stacking energy: -84.718 Base-Backbone interact. energy: -0.404 local terms energy: -132.455706 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -18.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -217.469603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.469603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.469603 (E_RNA) where: Base-Base interactions energy: -119.694 where: short stacking energy: -73.969 Base-Backbone interact. energy: -0.800 local terms energy: -96.975614 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -2.154 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: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -638.689191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.689191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.689191 (E_RNA) where: Base-Base interactions energy: -459.944 where: short stacking energy: -192.265 Base-Backbone interact. energy: 2.026 local terms energy: -180.770679 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -39.273 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -53.227 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: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -601.034862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.034862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.034862 (E_RNA) where: Base-Base interactions energy: -408.063 where: short stacking energy: -184.949 Base-Backbone interact. energy: -0.085 local terms energy: -192.887066 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -32.061 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: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -578.378472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.378472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.378472 (E_RNA) where: Base-Base interactions energy: -395.306 where: short stacking energy: -177.700 Base-Backbone interact. energy: -0.334 local terms energy: -182.738470 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -48.688 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: 269 Temperature: 1.050000 Total energy: -549.109947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.109947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.109947 (E_RNA) where: Base-Base interactions energy: -371.255 where: short stacking energy: -158.236 Base-Backbone interact. energy: 0.822 local terms energy: -178.677338 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -480.377134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.377134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.377134 (E_RNA) where: Base-Base interactions energy: -312.450 where: short stacking energy: -136.137 Base-Backbone interact. energy: -1.205 local terms energy: -166.722340 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -37.025 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: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -498.588995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.588995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.588995 (E_RNA) where: Base-Base interactions energy: -329.099 where: short stacking energy: -148.185 Base-Backbone interact. energy: -0.685 local terms energy: -168.805127 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -37.805 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -36.419 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: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -354.284913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.284913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.284913 (E_RNA) where: Base-Base interactions energy: -214.636 where: short stacking energy: -102.998 Base-Backbone interact. energy: -0.265 local terms energy: -139.383489 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -17.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -361.609529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.609529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.609529 (E_RNA) where: Base-Base interactions energy: -232.440 where: short stacking energy: -95.043 Base-Backbone interact. energy: -0.256 local terms energy: -128.913086 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -13.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -354.266271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.266271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.266271 (E_RNA) where: Base-Base interactions energy: -225.570 where: short stacking energy: -117.750 Base-Backbone interact. energy: -1.143 local terms energy: -127.553486 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -28.938 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: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -218.014315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.014315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.014315 (E_RNA) where: Base-Base interactions energy: -139.292 where: short stacking energy: -67.459 Base-Backbone interact. energy: -0.626 local terms energy: -78.096406 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -7.911 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: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -636.847608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.847608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.847608 (E_RNA) where: Base-Base interactions energy: -456.812 where: short stacking energy: -181.539 Base-Backbone interact. energy: -0.982 local terms energy: -179.054455 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -39.652 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -611.934283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.934283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.934283 (E_RNA) where: Base-Base interactions energy: -423.705 where: short stacking energy: -192.141 Base-Backbone interact. energy: -0.708 local terms energy: -187.520554 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -54.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -598.192655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.192655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.192655 (E_RNA) where: Base-Base interactions energy: -410.477 where: short stacking energy: -190.374 Base-Backbone interact. energy: -0.460 local terms energy: -187.255361 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -54.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -549.756032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.756032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.756032 (E_RNA) where: Base-Base interactions energy: -376.877 where: short stacking energy: -176.686 Base-Backbone interact. energy: -0.016 local terms energy: -172.863222 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -484.312432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.312432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.312432 (E_RNA) where: Base-Base interactions energy: -324.118 where: short stacking energy: -141.838 Base-Backbone interact. energy: -0.638 local terms energy: -159.556680 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -428.410220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.410220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.410220 (E_RNA) where: Base-Base interactions energy: -274.073 where: short stacking energy: -126.331 Base-Backbone interact. energy: -0.429 local terms energy: -153.908138 where: bonds (distance) C4'-P energy: -33.450 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -25.092 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: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -395.606172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.606172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.606172 (E_RNA) where: Base-Base interactions energy: -264.164 where: short stacking energy: -102.826 Base-Backbone interact. energy: -1.760 local terms energy: -129.681894 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -20.577 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: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -336.196321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.196321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.196321 (E_RNA) where: Base-Base interactions energy: -215.316 where: short stacking energy: -110.140 Base-Backbone interact. energy: -0.302 local terms energy: -120.577823 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -15.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -330.053491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.053491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.053491 (E_RNA) where: Base-Base interactions energy: -204.902 where: short stacking energy: -108.878 Base-Backbone interact. energy: -0.269 local terms energy: -124.882780 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -17.268 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: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -227.918472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.918472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.918472 (E_RNA) where: Base-Base interactions energy: -111.748 where: short stacking energy: -62.629 Base-Backbone interact. energy: -1.053 local terms energy: -115.117550 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -8.610 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: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -630.735188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.735188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.735188 (E_RNA) where: Base-Base interactions energy: -442.295 where: short stacking energy: -189.466 Base-Backbone interact. energy: -0.911 local terms energy: -187.529276 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -53.073 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: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -610.459010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.459010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.459010 (E_RNA) where: Base-Base interactions energy: -423.455 where: short stacking energy: -199.238 Base-Backbone interact. energy: -0.419 local terms energy: -186.584310 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -57.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -588.069380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.069380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.069380 (E_RNA) where: Base-Base interactions energy: -401.828 where: short stacking energy: -179.439 Base-Backbone interact. energy: -2.246 local terms energy: -183.995937 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -508.565169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.565169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.565169 (E_RNA) where: Base-Base interactions energy: -343.080 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.512 local terms energy: -164.973890 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -42.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -534.594510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.594510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.594510 (E_RNA) where: Base-Base interactions energy: -360.090 where: short stacking energy: -156.843 Base-Backbone interact. energy: -0.976 local terms energy: -173.529160 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -409.023394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.023394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.023394 (E_RNA) where: Base-Base interactions energy: -279.230 where: short stacking energy: -124.825 Base-Backbone interact. energy: -1.090 local terms energy: -128.702978 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -28.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -442.125254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.125254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.125254 (E_RNA) where: Base-Base interactions energy: -292.677 where: short stacking energy: -129.568 Base-Backbone interact. energy: -1.015 local terms energy: -148.434050 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -365.664629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.664629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.664629 (E_RNA) where: Base-Base interactions energy: -229.270 where: short stacking energy: -125.771 Base-Backbone interact. energy: -0.206 local terms energy: -136.188016 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -314.611848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.611848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.611848 (E_RNA) where: Base-Base interactions energy: -215.778 where: short stacking energy: -111.174 Base-Backbone interact. energy: 2.231 local terms energy: -101.064573 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -14.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -235.691444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.691444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.691444 (E_RNA) where: Base-Base interactions energy: -120.179 where: short stacking energy: -70.274 Base-Backbone interact. energy: -0.196 local terms energy: -115.316637 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -11.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -632.933042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.933042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.933042 (E_RNA) where: Base-Base interactions energy: -441.259 where: short stacking energy: -188.731 Base-Backbone interact. energy: -0.418 local terms energy: -191.255240 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -38.277 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -50.802 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: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -609.022968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.022968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.022968 (E_RNA) where: Base-Base interactions energy: -429.927 where: short stacking energy: -201.809 Base-Backbone interact. energy: -0.243 local terms energy: -178.852890 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -56.548 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: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -605.939006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.939006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.939006 (E_RNA) where: Base-Base interactions energy: -415.357 where: short stacking energy: -184.068 Base-Backbone interact. energy: -0.059 local terms energy: -190.522218 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -58.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -529.228066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.228066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.228066 (E_RNA) where: Base-Base interactions energy: -364.111 where: short stacking energy: -173.394 Base-Backbone interact. energy: -0.628 local terms energy: -164.489545 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -522.042985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.042985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.042985 (E_RNA) where: Base-Base interactions energy: -357.672 where: short stacking energy: -140.638 Base-Backbone interact. energy: 0.440 local terms energy: -164.810601 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -43.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -374.562334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.562334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.562334 (E_RNA) where: Base-Base interactions energy: -233.977 where: short stacking energy: -116.409 Base-Backbone interact. energy: -1.329 local terms energy: -139.256669 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -23.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -424.706641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.706641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.706641 (E_RNA) where: Base-Base interactions energy: -275.165 where: short stacking energy: -114.101 Base-Backbone interact. energy: -0.127 local terms energy: -149.414353 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -30.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -364.649311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.649311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.649311 (E_RNA) where: Base-Base interactions energy: -229.059 where: short stacking energy: -110.710 Base-Backbone interact. energy: -0.511 local terms energy: -135.079016 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -25.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -341.321904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.321904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.321904 (E_RNA) where: Base-Base interactions energy: -218.144 where: short stacking energy: -104.317 Base-Backbone interact. energy: -0.612 local terms energy: -122.566404 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -18.365 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: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -224.787951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.787951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.787951 (E_RNA) where: Base-Base interactions energy: -124.779 where: short stacking energy: -68.078 Base-Backbone interact. energy: -0.629 local terms energy: -99.379997 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -9.841 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: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -628.340548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.340548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.340548 (E_RNA) where: Base-Base interactions energy: -437.390 where: short stacking energy: -187.451 Base-Backbone interact. energy: -0.800 local terms energy: -190.151310 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -54.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -610.662982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.662982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.662982 (E_RNA) where: Base-Base interactions energy: -419.232 where: short stacking energy: -193.483 Base-Backbone interact. energy: 0.346 local terms energy: -191.776412 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -55.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -591.450016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.450016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.450016 (E_RNA) where: Base-Base interactions energy: -416.366 where: short stacking energy: -188.982 Base-Backbone interact. energy: -0.449 local terms energy: -174.634971 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -52.752 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: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -517.431844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.431844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.431844 (E_RNA) where: Base-Base interactions energy: -346.288 where: short stacking energy: -155.354 Base-Backbone interact. energy: -0.649 local terms energy: -170.495253 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -530.891340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.891340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.891340 (E_RNA) where: Base-Base interactions energy: -362.265 where: short stacking energy: -140.959 Base-Backbone interact. energy: -1.199 local terms energy: -167.426861 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -36.965 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -37.059 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: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -433.659514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.659514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.659514 (E_RNA) where: Base-Base interactions energy: -291.318 where: short stacking energy: -129.683 Base-Backbone interact. energy: -0.914 local terms energy: -141.427433 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -362.417684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.417684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.417684 (E_RNA) where: Base-Base interactions energy: -235.825 where: short stacking energy: -100.655 Base-Backbone interact. energy: -0.581 local terms energy: -126.011784 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -17.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -375.125787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.125787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.125787 (E_RNA) where: Base-Base interactions energy: -233.574 where: short stacking energy: -107.643 Base-Backbone interact. energy: -0.689 local terms energy: -140.862368 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -29.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -364.447849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.447849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.447849 (E_RNA) where: Base-Base interactions energy: -224.329 where: short stacking energy: -98.273 Base-Backbone interact. energy: 1.052 local terms energy: -141.170854 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -20.019 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: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -229.213645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.213645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.213645 (E_RNA) where: Base-Base interactions energy: -132.974 where: short stacking energy: -73.415 Base-Backbone interact. energy: 1.039 local terms energy: -97.278369 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -9.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -625.533597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.533597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.533597 (E_RNA) where: Base-Base interactions energy: -441.067 where: short stacking energy: -189.918 Base-Backbone interact. energy: -1.503 local terms energy: -182.963193 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -55.572 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: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -607.257693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.257693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.257693 (E_RNA) where: Base-Base interactions energy: -427.176 where: short stacking energy: -183.984 Base-Backbone interact. energy: -0.170 local terms energy: -179.912412 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -54.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -564.160077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.160077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.160077 (E_RNA) where: Base-Base interactions energy: -384.682 where: short stacking energy: -176.055 Base-Backbone interact. energy: -0.209 local terms energy: -179.269267 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -53.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -517.942677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.942677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.942677 (E_RNA) where: Base-Base interactions energy: -357.367 where: short stacking energy: -154.957 Base-Backbone interact. energy: -0.237 local terms energy: -160.338390 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -27.462 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: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -509.625271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.625271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.625271 (E_RNA) where: Base-Base interactions energy: -349.352 where: short stacking energy: -136.095 Base-Backbone interact. energy: -0.074 local terms energy: -160.198944 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -34.661 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: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -447.170243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.170243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.170243 (E_RNA) where: Base-Base interactions energy: -285.379 where: short stacking energy: -138.344 Base-Backbone interact. energy: -1.273 local terms energy: -160.518473 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -395.587915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.587915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.587915 (E_RNA) where: Base-Base interactions energy: -252.856 where: short stacking energy: -115.902 Base-Backbone interact. energy: -0.227 local terms energy: -142.504901 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -25.997 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: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -350.551241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.551241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.551241 (E_RNA) where: Base-Base interactions energy: -228.177 where: short stacking energy: -102.840 Base-Backbone interact. energy: 0.139 local terms energy: -122.513060 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -17.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -304.902114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.902114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.902114 (E_RNA) where: Base-Base interactions energy: -189.815 where: short stacking energy: -79.505 Base-Backbone interact. energy: -1.096 local terms energy: -113.991210 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -13.012 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: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -236.524430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.524430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.524430 (E_RNA) where: Base-Base interactions energy: -151.493 where: short stacking energy: -70.853 Base-Backbone interact. energy: -0.433 local terms energy: -84.597705 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -3.824 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: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -645.152951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.152951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.152951 (E_RNA) where: Base-Base interactions energy: -452.724 where: short stacking energy: -189.524 Base-Backbone interact. energy: -1.100 local terms energy: -191.329073 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -55.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -599.029894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.029894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.029894 (E_RNA) where: Base-Base interactions energy: -414.787 where: short stacking energy: -186.217 Base-Backbone interact. energy: -0.003 local terms energy: -184.240016 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -562.625532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.625532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.625532 (E_RNA) where: Base-Base interactions energy: -388.356 where: short stacking energy: -175.467 Base-Backbone interact. energy: -0.033 local terms energy: -174.237103 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -518.681786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.681786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.681786 (E_RNA) where: Base-Base interactions energy: -360.985 where: short stacking energy: -153.061 Base-Backbone interact. energy: -1.109 local terms energy: -156.587704 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -38.114 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: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -507.252588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.252588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.252588 (E_RNA) where: Base-Base interactions energy: -343.805 where: short stacking energy: -139.648 Base-Backbone interact. energy: -1.980 local terms energy: -161.467226 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -38.510 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -463.510392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.510392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.510392 (E_RNA) where: Base-Base interactions energy: -320.300 where: short stacking energy: -142.256 Base-Backbone interact. energy: -0.925 local terms energy: -142.285877 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -401.284850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.284850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.284850 (E_RNA) where: Base-Base interactions energy: -271.305 where: short stacking energy: -106.181 Base-Backbone interact. energy: -0.954 local terms energy: -129.025646 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -20.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -298.060420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.060420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.060420 (E_RNA) where: Base-Base interactions energy: -172.383 where: short stacking energy: -99.830 Base-Backbone interact. energy: -1.320 local terms energy: -124.358039 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -20.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -341.992134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.992134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.992134 (E_RNA) where: Base-Base interactions energy: -210.999 where: short stacking energy: -95.180 Base-Backbone interact. energy: -0.444 local terms energy: -130.549203 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -225.507464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.507464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.507464 (E_RNA) where: Base-Base interactions energy: -115.191 where: short stacking energy: -61.336 Base-Backbone interact. energy: -0.870 local terms energy: -109.446663 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -9.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -650.602232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.602232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.602232 (E_RNA) where: Base-Base interactions energy: -460.419 where: short stacking energy: -202.910 Base-Backbone interact. energy: -1.762 local terms energy: -188.421544 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -55.511 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: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -594.877093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.877093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.877093 (E_RNA) where: Base-Base interactions energy: -403.688 where: short stacking energy: -175.862 Base-Backbone interact. energy: -0.631 local terms energy: -190.557915 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -55.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -546.090230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.090230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.090230 (E_RNA) where: Base-Base interactions energy: -373.345 where: short stacking energy: -169.934 Base-Backbone interact. energy: -1.044 local terms energy: -171.701583 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -50.154 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: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -503.947567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.947567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.947567 (E_RNA) where: Base-Base interactions energy: -345.817 where: short stacking energy: -140.551 Base-Backbone interact. energy: -0.504 local terms energy: -157.626985 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -470.862864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.862864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.862864 (E_RNA) where: Base-Base interactions energy: -309.861 where: short stacking energy: -135.497 Base-Backbone interact. energy: -0.368 local terms energy: -160.633834 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -504.108949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.108949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.108949 (E_RNA) where: Base-Base interactions energy: -354.409 where: short stacking energy: -152.905 Base-Backbone interact. energy: 2.544 local terms energy: -152.244057 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -423.248944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.248944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.248944 (E_RNA) where: Base-Base interactions energy: -278.694 where: short stacking energy: -113.548 Base-Backbone interact. energy: -0.948 local terms energy: -143.606840 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -22.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -303.540755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.540755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.540755 (E_RNA) where: Base-Base interactions energy: -164.995 where: short stacking energy: -96.540 Base-Backbone interact. energy: -1.574 local terms energy: -136.971440 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -339.679820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.679820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.679820 (E_RNA) where: Base-Base interactions energy: -219.303 where: short stacking energy: -99.855 Base-Backbone interact. energy: -0.314 local terms energy: -120.062298 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -16.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -220.726502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.726502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.726502 (E_RNA) where: Base-Base interactions energy: -108.555 where: short stacking energy: -57.204 Base-Backbone interact. energy: -0.042 local terms energy: -112.128837 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -2.312 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: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -644.033239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.033239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.033239 (E_RNA) where: Base-Base interactions energy: -458.425 where: short stacking energy: -194.672 Base-Backbone interact. energy: -2.101 local terms energy: -183.507704 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -20.839 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: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -602.122558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.122558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.122558 (E_RNA) where: Base-Base interactions energy: -419.175 where: short stacking energy: -191.801 Base-Backbone interact. energy: -0.445 local terms energy: -182.503447 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -54.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -563.354898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.354898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.354898 (E_RNA) where: Base-Base interactions energy: -384.481 where: short stacking energy: -175.596 Base-Backbone interact. energy: -1.723 local terms energy: -177.151218 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -19.445 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: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -486.776887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.776887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.776887 (E_RNA) where: Base-Base interactions energy: -329.689 where: short stacking energy: -126.363 Base-Backbone interact. energy: -0.043 local terms energy: -157.044889 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -29.449 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: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -488.463335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.463335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.463335 (E_RNA) where: Base-Base interactions energy: -337.761 where: short stacking energy: -138.886 Base-Backbone interact. energy: 0.391 local terms energy: -151.093679 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -32.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -482.486902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.486902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.486902 (E_RNA) where: Base-Base interactions energy: -328.742 where: short stacking energy: -135.363 Base-Backbone interact. energy: -0.449 local terms energy: -153.295466 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -37.487 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: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -454.319508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.319508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.319508 (E_RNA) where: Base-Base interactions energy: -304.170 where: short stacking energy: -137.704 Base-Backbone interact. energy: -1.577 local terms energy: -148.572361 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -354.821264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.821264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.821264 (E_RNA) where: Base-Base interactions energy: -231.775 where: short stacking energy: -100.361 Base-Backbone interact. energy: -0.211 local terms energy: -122.834853 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -16.679 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: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -289.136206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.136206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.136206 (E_RNA) where: Base-Base interactions energy: -172.615 where: short stacking energy: -108.400 Base-Backbone interact. energy: -0.676 local terms energy: -115.845112 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -20.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -242.423294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.423294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.423294 (E_RNA) where: Base-Base interactions energy: -132.367 where: short stacking energy: -72.660 Base-Backbone interact. energy: 2.386 local terms energy: -112.442661 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -12.552 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: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -641.453308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.453308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.453308 (E_RNA) where: Base-Base interactions energy: -442.943 where: short stacking energy: -187.842 Base-Backbone interact. energy: -2.153 local terms energy: -196.357317 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -39.875 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -55.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -601.610507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.610507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.610507 (E_RNA) where: Base-Base interactions energy: -411.504 where: short stacking energy: -192.282 Base-Backbone interact. energy: -0.014 local terms energy: -190.093007 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -56.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -552.854090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.854090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.854090 (E_RNA) where: Base-Base interactions energy: -375.585 where: short stacking energy: -172.720 Base-Backbone interact. energy: -0.081 local terms energy: -177.188121 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -509.034609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.034609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.034609 (E_RNA) where: Base-Base interactions energy: -362.233 where: short stacking energy: -155.473 Base-Backbone interact. energy: -0.459 local terms energy: -146.342264 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -38.003 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: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -524.548622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.548622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.548622 (E_RNA) where: Base-Base interactions energy: -358.903 where: short stacking energy: -160.508 Base-Backbone interact. energy: 0.068 local terms energy: -165.713960 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -484.185212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.185212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.185212 (E_RNA) where: Base-Base interactions energy: -334.083 where: short stacking energy: -146.309 Base-Backbone interact. energy: 0.274 local terms energy: -150.376267 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -449.963133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.963133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.963133 (E_RNA) where: Base-Base interactions energy: -311.219 where: short stacking energy: -142.746 Base-Backbone interact. energy: -0.504 local terms energy: -138.240179 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -32.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -345.285299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.285299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.285299 (E_RNA) where: Base-Base interactions energy: -219.320 where: short stacking energy: -89.684 Base-Backbone interact. energy: 0.575 local terms energy: -126.539571 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -293.264693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.264693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.264693 (E_RNA) where: Base-Base interactions energy: -181.241 where: short stacking energy: -100.159 Base-Backbone interact. energy: -0.701 local terms energy: -111.322643 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -18.021 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: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -233.818375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.818375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.818375 (E_RNA) where: Base-Base interactions energy: -126.292 where: short stacking energy: -67.810 Base-Backbone interact. energy: -1.237 local terms energy: -106.289498 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -2.886 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: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -646.242792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.242792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.242792 (E_RNA) where: Base-Base interactions energy: -452.400 where: short stacking energy: -188.561 Base-Backbone interact. energy: 0.294 local terms energy: -194.136296 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -54.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -606.341514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.341514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.341514 (E_RNA) where: Base-Base interactions energy: -414.338 where: short stacking energy: -188.811 Base-Backbone interact. energy: -0.003 local terms energy: -192.001309 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -28.155 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: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -573.022967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.022967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.022967 (E_RNA) where: Base-Base interactions energy: -388.053 where: short stacking energy: -173.892 Base-Backbone interact. energy: -0.454 local terms energy: -184.516130 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -50.685 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: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -555.841185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.841185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.841185 (E_RNA) where: Base-Base interactions energy: -388.488 where: short stacking energy: -170.343 Base-Backbone interact. energy: -1.053 local terms energy: -166.300300 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -511.970640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.970640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.970640 (E_RNA) where: Base-Base interactions energy: -341.665 where: short stacking energy: -150.860 Base-Backbone interact. energy: -0.744 local terms energy: -169.561654 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -499.876626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.876626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.876626 (E_RNA) where: Base-Base interactions energy: -335.248 where: short stacking energy: -152.902 Base-Backbone interact. energy: -0.814 local terms energy: -163.814683 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -18.010 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: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -467.015114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.015114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.015114 (E_RNA) where: Base-Base interactions energy: -320.902 where: short stacking energy: -144.981 Base-Backbone interact. energy: -0.416 local terms energy: -145.697838 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -370.386253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.386253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.386253 (E_RNA) where: Base-Base interactions energy: -230.628 where: short stacking energy: -91.087 Base-Backbone interact. energy: -2.190 local terms energy: -137.568297 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -21.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -290.846856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.846856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.846856 (E_RNA) where: Base-Base interactions energy: -166.707 where: short stacking energy: -95.792 Base-Backbone interact. energy: 0.197 local terms energy: -124.336320 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -12.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -228.971781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.971781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.971781 (E_RNA) where: Base-Base interactions energy: -116.986 where: short stacking energy: -57.794 Base-Backbone interact. energy: -1.476 local terms energy: -110.510299 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: 1.631 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: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -656.040347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.040347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.040347 (E_RNA) where: Base-Base interactions energy: -463.136 where: short stacking energy: -192.653 Base-Backbone interact. energy: -2.053 local terms energy: -190.851381 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -55.651 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: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -601.131130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.131130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.131130 (E_RNA) where: Base-Base interactions energy: -418.995 where: short stacking energy: -181.234 Base-Backbone interact. energy: -0.014 local terms energy: -182.122161 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -53.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -560.656713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.656713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.656713 (E_RNA) where: Base-Base interactions energy: -375.649 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.026 local terms energy: -184.981480 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -28.537 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: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -536.283627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.283627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.283627 (E_RNA) where: Base-Base interactions energy: -365.574 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.617 local terms energy: -170.092497 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -515.206966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.206966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.206966 (E_RNA) where: Base-Base interactions energy: -360.529 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.112 local terms energy: -154.565952 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -520.455195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.455195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.455195 (E_RNA) where: Base-Base interactions energy: -359.404 where: short stacking energy: -155.041 Base-Backbone interact. energy: -0.023 local terms energy: -161.027722 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -483.948361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.948361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.948361 (E_RNA) where: Base-Base interactions energy: -334.710 where: short stacking energy: -152.802 Base-Backbone interact. energy: -0.650 local terms energy: -148.588266 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -34.190 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -350.244589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.244589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.244589 (E_RNA) where: Base-Base interactions energy: -224.846 where: short stacking energy: -99.023 Base-Backbone interact. energy: 0.164 local terms energy: -125.562552 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -18.008 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: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -274.706253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.706253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.706253 (E_RNA) where: Base-Base interactions energy: -148.778 where: short stacking energy: -79.414 Base-Backbone interact. energy: -0.537 local terms energy: -125.391162 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -12.563 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: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -217.542384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.542384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.542384 (E_RNA) where: Base-Base interactions energy: -119.380 where: short stacking energy: -51.772 Base-Backbone interact. energy: -1.153 local terms energy: -97.009311 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -4.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -633.099105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.099105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.099105 (E_RNA) where: Base-Base interactions energy: -453.215 where: short stacking energy: -194.272 Base-Backbone interact. energy: -1.700 local terms energy: -178.183661 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -36.877 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -54.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -598.524198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.524198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.524198 (E_RNA) where: Base-Base interactions energy: -412.483 where: short stacking energy: -192.611 Base-Backbone interact. energy: 0.365 local terms energy: -186.406123 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -56.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -579.534445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.534445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.534445 (E_RNA) where: Base-Base interactions energy: -397.972 where: short stacking energy: -178.044 Base-Backbone interact. energy: -0.404 local terms energy: -181.158469 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -54.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -539.303165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.303165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.303165 (E_RNA) where: Base-Base interactions energy: -374.968 where: short stacking energy: -161.901 Base-Backbone interact. energy: -0.641 local terms energy: -163.693919 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -495.275576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.275576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.275576 (E_RNA) where: Base-Base interactions energy: -339.193 where: short stacking energy: -134.597 Base-Backbone interact. energy: -1.507 local terms energy: -154.574792 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -28.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -501.165084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.165084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.165084 (E_RNA) where: Base-Base interactions energy: -357.795 where: short stacking energy: -150.219 Base-Backbone interact. energy: -0.563 local terms energy: -142.807829 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -453.283235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.283235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.283235 (E_RNA) where: Base-Base interactions energy: -314.535 where: short stacking energy: -144.478 Base-Backbone interact. energy: -0.680 local terms energy: -138.068125 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -19.614 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: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -346.658490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.658490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.658490 (E_RNA) where: Base-Base interactions energy: -215.716 where: short stacking energy: -101.493 Base-Backbone interact. energy: -0.483 local terms energy: -130.460125 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -14.617 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: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -276.963025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.963025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.963025 (E_RNA) where: Base-Base interactions energy: -163.724 where: short stacking energy: -86.623 Base-Backbone interact. energy: 0.134 local terms energy: -113.372902 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -15.525 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: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -208.704629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.704629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.704629 (E_RNA) where: Base-Base interactions energy: -121.155 where: short stacking energy: -68.413 Base-Backbone interact. energy: -0.042 local terms energy: -87.507447 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: 4.840 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: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -615.451229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.451229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.451229 (E_RNA) where: Base-Base interactions energy: -426.930 where: short stacking energy: -189.758 Base-Backbone interact. energy: -0.100 local terms energy: -188.421028 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -54.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -641.240025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.240025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.240025 (E_RNA) where: Base-Base interactions energy: -461.706 where: short stacking energy: -192.733 Base-Backbone interact. energy: -1.552 local terms energy: -177.981784 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -52.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -562.389794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.389794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.389794 (E_RNA) where: Base-Base interactions energy: -380.437 where: short stacking energy: -178.646 Base-Backbone interact. energy: -0.010 local terms energy: -181.942659 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -52.245 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: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -528.255851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.255851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.255851 (E_RNA) where: Base-Base interactions energy: -367.756 where: short stacking energy: -151.998 Base-Backbone interact. energy: -0.328 local terms energy: -160.171014 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -478.249690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.249690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.249690 (E_RNA) where: Base-Base interactions energy: -324.860 where: short stacking energy: -144.403 Base-Backbone interact. energy: -0.964 local terms energy: -152.425158 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -18.197 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: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -504.680569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.680569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.680569 (E_RNA) where: Base-Base interactions energy: -340.836 where: short stacking energy: -141.207 Base-Backbone interact. energy: -0.746 local terms energy: -163.098549 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -440.395684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.395684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.395684 (E_RNA) where: Base-Base interactions energy: -301.851 where: short stacking energy: -125.774 Base-Backbone interact. energy: -0.756 local terms energy: -137.788974 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -26.247 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: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -356.133059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.133059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.133059 (E_RNA) where: Base-Base interactions energy: -227.893 where: short stacking energy: -110.600 Base-Backbone interact. energy: -0.701 local terms energy: -127.538498 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -22.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -275.851251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.851251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.851251 (E_RNA) where: Base-Base interactions energy: -169.569 where: short stacking energy: -77.198 Base-Backbone interact. energy: -0.547 local terms energy: -105.734761 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -8.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -241.751098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.751098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.751098 (E_RNA) where: Base-Base interactions energy: -120.071 where: short stacking energy: -74.279 Base-Backbone interact. energy: 1.298 local terms energy: -122.977995 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -14.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -606.770606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.770606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.770606 (E_RNA) where: Base-Base interactions energy: -409.442 where: short stacking energy: -179.254 Base-Backbone interact. energy: -0.621 local terms energy: -196.707400 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -31.277 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: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -648.037603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.037603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.037603 (E_RNA) where: Base-Base interactions energy: -463.376 where: short stacking energy: -187.327 Base-Backbone interact. energy: -1.363 local terms energy: -183.298798 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -51.934 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: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -570.762039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.762039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.762039 (E_RNA) where: Base-Base interactions energy: -377.827 where: short stacking energy: -182.012 Base-Backbone interact. energy: -0.913 local terms energy: -192.021751 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -39.249 flat angles P-C4'-P energy: -30.746 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: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -537.080574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.080574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.080574 (E_RNA) where: Base-Base interactions energy: -369.877 where: short stacking energy: -152.203 Base-Backbone interact. energy: -0.155 local terms energy: -167.049379 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -36.157 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -42.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -510.486166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.486166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.486166 (E_RNA) where: Base-Base interactions energy: -348.730 where: short stacking energy: -152.413 Base-Backbone interact. energy: -0.029 local terms energy: -161.727721 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -42.781 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: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -475.193611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.193611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.193611 (E_RNA) where: Base-Base interactions energy: -327.073 where: short stacking energy: -134.273 Base-Backbone interact. energy: -0.462 local terms energy: -147.659231 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -28.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -432.395646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.395646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.395646 (E_RNA) where: Base-Base interactions energy: -293.788 where: short stacking energy: -123.469 Base-Backbone interact. energy: 0.500 local terms energy: -139.107620 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -26.968 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: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -340.298821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.298821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.298821 (E_RNA) where: Base-Base interactions energy: -206.681 where: short stacking energy: -97.165 Base-Backbone interact. energy: -0.896 local terms energy: -132.721004 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -19.589 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: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -286.392624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.392624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.392624 (E_RNA) where: Base-Base interactions energy: -155.222 where: short stacking energy: -72.174 Base-Backbone interact. energy: -0.236 local terms energy: -130.934336 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -17.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -239.549802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.549802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.549802 (E_RNA) where: Base-Base interactions energy: -144.920 where: short stacking energy: -81.901 Base-Backbone interact. energy: -0.335 local terms energy: -94.294404 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -11.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -643.810157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.810157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.810157 (E_RNA) where: Base-Base interactions energy: -454.437 where: short stacking energy: -186.923 Base-Backbone interact. energy: -1.906 local terms energy: -187.466806 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -54.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -588.493875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.493875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.493875 (E_RNA) where: Base-Base interactions energy: -398.012 where: short stacking energy: -180.013 Base-Backbone interact. energy: -0.244 local terms energy: -190.237514 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -53.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -576.748789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.748789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.748789 (E_RNA) where: Base-Base interactions energy: -394.533 where: short stacking energy: -173.748 Base-Backbone interact. energy: -0.001 local terms energy: -182.214646 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -40.737 flat angles P-C4'-P energy: -26.999 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: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -546.879315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.879315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.879315 (E_RNA) where: Base-Base interactions energy: -387.008 where: short stacking energy: -156.615 Base-Backbone interact. energy: -0.487 local terms energy: -159.383875 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -42.470 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: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -516.099612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.099612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.099612 (E_RNA) where: Base-Base interactions energy: -368.002 where: short stacking energy: -156.035 Base-Backbone interact. energy: -0.179 local terms energy: -147.918518 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -455.768147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.768147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.768147 (E_RNA) where: Base-Base interactions energy: -315.983 where: short stacking energy: -133.812 Base-Backbone interact. energy: -0.665 local terms energy: -139.121020 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -26.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -420.090444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.090444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.090444 (E_RNA) where: Base-Base interactions energy: -280.213 where: short stacking energy: -116.532 Base-Backbone interact. energy: -1.582 local terms energy: -138.296148 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -22.358 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: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -347.234326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.234326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.234326 (E_RNA) where: Base-Base interactions energy: -214.273 where: short stacking energy: -98.867 Base-Backbone interact. energy: -0.897 local terms energy: -132.063890 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -296.500897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.500897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.500897 (E_RNA) where: Base-Base interactions energy: -175.242 where: short stacking energy: -84.414 Base-Backbone interact. energy: 3.132 local terms energy: -124.390518 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -17.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -241.192085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.192085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.192085 (E_RNA) where: Base-Base interactions energy: -124.616 where: short stacking energy: -76.377 Base-Backbone interact. energy: -0.560 local terms energy: -116.015956 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -9.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -633.332706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.332706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.332706 (E_RNA) where: Base-Base interactions energy: -435.714 where: short stacking energy: -178.874 Base-Backbone interact. energy: -0.616 local terms energy: -197.001833 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -54.277 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: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -578.108338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.108338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.108338 (E_RNA) where: Base-Base interactions energy: -390.680 where: short stacking energy: -169.492 Base-Backbone interact. energy: -0.118 local terms energy: -187.310763 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -591.430211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.430211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.430211 (E_RNA) where: Base-Base interactions energy: -413.503 where: short stacking energy: -190.902 Base-Backbone interact. energy: -0.283 local terms energy: -177.643941 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -53.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -524.951891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.951891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.951891 (E_RNA) where: Base-Base interactions energy: -362.428 where: short stacking energy: -160.371 Base-Backbone interact. energy: -0.177 local terms energy: -162.346071 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -41.175 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: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -525.790685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.790685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.790685 (E_RNA) where: Base-Base interactions energy: -367.684 where: short stacking energy: -157.030 Base-Backbone interact. energy: -0.116 local terms energy: -157.990396 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -465.218685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.218685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.218685 (E_RNA) where: Base-Base interactions energy: -325.206 where: short stacking energy: -130.676 Base-Backbone interact. energy: -0.674 local terms energy: -139.338536 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -430.498883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.498883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.498883 (E_RNA) where: Base-Base interactions energy: -289.703 where: short stacking energy: -123.562 Base-Backbone interact. energy: -0.236 local terms energy: -140.559976 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -30.669 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -280.503173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.503173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.503173 (E_RNA) where: Base-Base interactions energy: -160.244 where: short stacking energy: -85.448 Base-Backbone interact. energy: -1.192 local terms energy: -119.067113 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -14.139 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: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -336.026321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.026321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.026321 (E_RNA) where: Base-Base interactions energy: -211.391 where: short stacking energy: -90.693 Base-Backbone interact. energy: -1.491 local terms energy: -123.144237 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -15.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -221.488799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.488799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.488799 (E_RNA) where: Base-Base interactions energy: -113.911 where: short stacking energy: -73.613 Base-Backbone interact. energy: 0.217 local terms energy: -107.794944 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -648.713083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.713083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.713083 (E_RNA) where: Base-Base interactions energy: -459.306 where: short stacking energy: -187.864 Base-Backbone interact. energy: -1.853 local terms energy: -187.553691 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -23.552 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: 286 Temperature: 0.950000 Total energy: -573.249401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.249401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.249401 (E_RNA) where: Base-Base interactions energy: -394.333 where: short stacking energy: -175.015 Base-Backbone interact. energy: -0.111 local terms energy: -178.805246 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -53.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -570.160298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.160298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.160298 (E_RNA) where: Base-Base interactions energy: -395.614 where: short stacking energy: -167.174 Base-Backbone interact. energy: -0.316 local terms energy: -174.230702 where: bonds (distance) C4'-P energy: -34.225 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -550.066444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.066444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.066444 (E_RNA) where: Base-Base interactions energy: -385.239 where: short stacking energy: -166.569 Base-Backbone interact. energy: -0.015 local terms energy: -164.812125 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -48.096 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: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -474.085263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.085263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.085263 (E_RNA) where: Base-Base interactions energy: -317.321 where: short stacking energy: -150.413 Base-Backbone interact. energy: -0.104 local terms energy: -156.660233 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -497.100573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.100573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.100573 (E_RNA) where: Base-Base interactions energy: -348.259 where: short stacking energy: -144.540 Base-Backbone interact. energy: -0.072 local terms energy: -148.769198 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -19.433 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: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -462.920779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.920779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.920779 (E_RNA) where: Base-Base interactions energy: -318.675 where: short stacking energy: -152.512 Base-Backbone interact. energy: -1.090 local terms energy: -143.155762 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -294.705974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.705974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.705974 (E_RNA) where: Base-Base interactions energy: -165.122 where: short stacking energy: -82.917 Base-Backbone interact. energy: -0.346 local terms energy: -129.238195 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -14.460 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: 286 Temperature: 1.300000 Total energy: -243.387374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.387374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.387374 (E_RNA) where: Base-Base interactions energy: -132.788 where: short stacking energy: -68.567 Base-Backbone interact. energy: 2.682 local terms energy: -113.281697 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -2.769 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: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -317.588879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.588879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.588879 (E_RNA) where: Base-Base interactions energy: -200.603 where: short stacking energy: -92.994 Base-Backbone interact. energy: -0.583 local terms energy: -116.403244 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -19.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -649.871898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.871898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.871898 (E_RNA) where: Base-Base interactions energy: -453.730 where: short stacking energy: -182.158 Base-Backbone interact. energy: -1.043 local terms energy: -195.098695 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -52.203 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: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -588.921292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.921292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.921292 (E_RNA) where: Base-Base interactions energy: -413.381 where: short stacking energy: -184.921 Base-Backbone interact. energy: -0.062 local terms energy: -175.478245 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -571.240648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.240648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.240648 (E_RNA) where: Base-Base interactions energy: -391.989 where: short stacking energy: -177.383 Base-Backbone interact. energy: -0.001 local terms energy: -179.250501 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -39.057 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -53.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -552.219943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.219943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.219943 (E_RNA) where: Base-Base interactions energy: -378.294 where: short stacking energy: -148.345 Base-Backbone interact. energy: -0.629 local terms energy: -173.297184 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -43.697 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: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -485.254802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.254802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.254802 (E_RNA) where: Base-Base interactions energy: -315.661 where: short stacking energy: -139.065 Base-Backbone interact. energy: -0.583 local terms energy: -169.010926 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -431.081865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.081865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.081865 (E_RNA) where: Base-Base interactions energy: -282.892 where: short stacking energy: -137.063 Base-Backbone interact. energy: 0.252 local terms energy: -148.441495 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -24.096 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: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -464.644643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.644643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.644643 (E_RNA) where: Base-Base interactions energy: -326.878 where: short stacking energy: -136.184 Base-Backbone interact. energy: -0.057 local terms energy: -137.708986 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -294.092455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.092455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.092455 (E_RNA) where: Base-Base interactions energy: -162.430 where: short stacking energy: -81.719 Base-Backbone interact. energy: -1.546 local terms energy: -130.116389 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -16.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -257.041193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.041193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.041193 (E_RNA) where: Base-Base interactions energy: -127.519 where: short stacking energy: -78.344 Base-Backbone interact. energy: -0.240 local terms energy: -129.282222 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -17.812 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: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -328.771588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.771588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.771588 (E_RNA) where: Base-Base interactions energy: -211.244 where: short stacking energy: -94.026 Base-Backbone interact. energy: -1.204 local terms energy: -116.323183 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -16.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -652.930215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.930215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.930215 (E_RNA) where: Base-Base interactions energy: -453.991 where: short stacking energy: -186.192 Base-Backbone interact. energy: -2.532 local terms energy: -196.406556 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -53.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -593.755333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.755333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.755333 (E_RNA) where: Base-Base interactions energy: -408.505 where: short stacking energy: -186.832 Base-Backbone interact. energy: -1.005 local terms energy: -184.245171 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -53.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -582.483025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.483025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.483025 (E_RNA) where: Base-Base interactions energy: -405.875 where: short stacking energy: -179.984 Base-Backbone interact. energy: -0.101 local terms energy: -176.506297 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -22.484 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: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -562.106416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.106416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.106416 (E_RNA) where: Base-Base interactions energy: -395.222 where: short stacking energy: -156.977 Base-Backbone interact. energy: -1.096 local terms energy: -165.788598 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -43.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -462.540145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.540145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.540145 (E_RNA) where: Base-Base interactions energy: -311.247 where: short stacking energy: -139.212 Base-Backbone interact. energy: -0.305 local terms energy: -150.988103 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -394.332115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.332115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.332115 (E_RNA) where: Base-Base interactions energy: -268.662 where: short stacking energy: -131.048 Base-Backbone interact. energy: -0.676 local terms energy: -124.994660 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -11.214 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: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -449.038694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.038694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.038694 (E_RNA) where: Base-Base interactions energy: -295.829 where: short stacking energy: -138.855 Base-Backbone interact. energy: -0.139 local terms energy: -153.070762 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -278.682752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.682752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.682752 (E_RNA) where: Base-Base interactions energy: -162.450 where: short stacking energy: -79.995 Base-Backbone interact. energy: -0.663 local terms energy: -115.569493 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -17.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -342.250976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.250976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.250976 (E_RNA) where: Base-Base interactions energy: -223.140 where: short stacking energy: -101.265 Base-Backbone interact. energy: -0.319 local terms energy: -118.791960 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -16.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -197.389516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.389516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.389516 (E_RNA) where: Base-Base interactions energy: -100.685 where: short stacking energy: -51.534 Base-Backbone interact. energy: -0.338 local terms energy: -96.366475 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -0.616 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: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -641.331419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.331419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.331419 (E_RNA) where: Base-Base interactions energy: -461.804 where: short stacking energy: -190.000 Base-Backbone interact. energy: -1.341 local terms energy: -178.186419 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -52.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -599.687765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.687765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.687765 (E_RNA) where: Base-Base interactions energy: -413.898 where: short stacking energy: -188.969 Base-Backbone interact. energy: -0.496 local terms energy: -185.294588 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -23.260 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: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -593.337281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.337281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.337281 (E_RNA) where: Base-Base interactions energy: -397.987 where: short stacking energy: -178.837 Base-Backbone interact. energy: -0.354 local terms energy: -194.996575 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -26.100 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: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -555.101815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.101815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.101815 (E_RNA) where: Base-Base interactions energy: -393.393 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.243 local terms energy: -161.466394 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -463.735944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.735944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.735944 (E_RNA) where: Base-Base interactions energy: -306.080 where: short stacking energy: -147.746 Base-Backbone interact. energy: -0.024 local terms energy: -157.631234 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -473.049743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.049743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.049743 (E_RNA) where: Base-Base interactions energy: -323.611 where: short stacking energy: -153.999 Base-Backbone interact. energy: -0.625 local terms energy: -148.813538 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -36.104 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: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -379.595234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.595234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.595234 (E_RNA) where: Base-Base interactions energy: -241.936 where: short stacking energy: -111.813 Base-Backbone interact. energy: -0.696 local terms energy: -136.963790 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -34.488 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -30.827 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: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -356.926998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.926998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.926998 (E_RNA) where: Base-Base interactions energy: -230.269 where: short stacking energy: -105.852 Base-Backbone interact. energy: 0.178 local terms energy: -126.835707 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -14.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -286.266523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.266523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.266523 (E_RNA) where: Base-Base interactions energy: -173.225 where: short stacking energy: -83.395 Base-Backbone interact. energy: -0.484 local terms energy: -112.557566 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -9.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -165.755599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.755599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.755599 (E_RNA) where: Base-Base interactions energy: -64.375 where: short stacking energy: -42.639 Base-Backbone interact. energy: -0.757 local terms energy: -100.623744 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: 2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -650.038522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.038522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.038522 (E_RNA) where: Base-Base interactions energy: -455.098 where: short stacking energy: -187.723 Base-Backbone interact. energy: -1.884 local terms energy: -193.056068 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -53.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -596.499898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.499898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.499898 (E_RNA) where: Base-Base interactions energy: -412.581 where: short stacking energy: -190.417 Base-Backbone interact. energy: -0.005 local terms energy: -183.913544 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -579.789088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.789088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.789088 (E_RNA) where: Base-Base interactions energy: -391.638 where: short stacking energy: -164.744 Base-Backbone interact. energy: -0.288 local terms energy: -187.863109 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -548.702302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.702302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.702302 (E_RNA) where: Base-Base interactions energy: -392.672 where: short stacking energy: -159.942 Base-Backbone interact. energy: -0.508 local terms energy: -155.523177 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -18.951 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: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -488.056874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.056874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.056874 (E_RNA) where: Base-Base interactions energy: -326.329 where: short stacking energy: -141.841 Base-Backbone interact. energy: -0.104 local terms energy: -161.623478 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -39.536 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -451.478592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.478592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.478592 (E_RNA) where: Base-Base interactions energy: -302.792 where: short stacking energy: -127.692 Base-Backbone interact. energy: -0.320 local terms energy: -148.366741 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -28.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -359.783746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.783746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.783746 (E_RNA) where: Base-Base interactions energy: -232.011 where: short stacking energy: -110.725 Base-Backbone interact. energy: -1.263 local terms energy: -126.509371 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -22.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -381.145030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.145030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.145030 (E_RNA) where: Base-Base interactions energy: -252.456 where: short stacking energy: -116.521 Base-Backbone interact. energy: -0.191 local terms energy: -128.498176 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -273.091618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.091618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.091618 (E_RNA) where: Base-Base interactions energy: -142.338 where: short stacking energy: -78.147 Base-Backbone interact. energy: -0.274 local terms energy: -130.480111 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -20.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -157.952732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.952732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.952732 (E_RNA) where: Base-Base interactions energy: -54.652 where: short stacking energy: -42.053 Base-Backbone interact. energy: -0.279 local terms energy: -103.022267 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: 2.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -649.003977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.003977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.003977 (E_RNA) where: Base-Base interactions energy: -460.634 where: short stacking energy: -189.620 Base-Backbone interact. energy: -2.289 local terms energy: -186.080885 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -55.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -592.093901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.093901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.093901 (E_RNA) where: Base-Base interactions energy: -413.503 where: short stacking energy: -177.284 Base-Backbone interact. energy: -0.272 local terms energy: -178.318270 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -26.903 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: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -585.340127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.340127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.340127 (E_RNA) where: Base-Base interactions energy: -420.465 where: short stacking energy: -191.474 Base-Backbone interact. energy: -1.210 local terms energy: -163.665100 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -539.178350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.178350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.178350 (E_RNA) where: Base-Base interactions energy: -378.877 where: short stacking energy: -155.473 Base-Backbone interact. energy: 0.777 local terms energy: -161.078421 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -479.464010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.464010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.464010 (E_RNA) where: Base-Base interactions energy: -311.006 where: short stacking energy: -161.246 Base-Backbone interact. energy: -0.697 local terms energy: -167.761040 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -371.930461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.930461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.930461 (E_RNA) where: Base-Base interactions energy: -220.515 where: short stacking energy: -88.372 Base-Backbone interact. energy: -0.016 local terms energy: -151.399447 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -18.806 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: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -454.556601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.556601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.556601 (E_RNA) where: Base-Base interactions energy: -295.322 where: short stacking energy: -133.950 Base-Backbone interact. energy: 1.705 local terms energy: -160.939745 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -370.897631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.897631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.897631 (E_RNA) where: Base-Base interactions energy: -239.568 where: short stacking energy: -111.691 Base-Backbone interact. energy: -0.202 local terms energy: -131.127985 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -278.943167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.943167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.943167 (E_RNA) where: Base-Base interactions energy: -169.371 where: short stacking energy: -60.803 Base-Backbone interact. energy: 3.739 local terms energy: -113.311589 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -5.280 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: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -205.077023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.077023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.077023 (E_RNA) where: Base-Base interactions energy: -104.833 where: short stacking energy: -61.245 Base-Backbone interact. energy: -0.304 local terms energy: -99.939395 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -3.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -640.031953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.031953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.031953 (E_RNA) where: Base-Base interactions energy: -450.116 where: short stacking energy: -180.847 Base-Backbone interact. energy: 0.160 local terms energy: -190.075403 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -27.052 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: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -598.405523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.405523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.405523 (E_RNA) where: Base-Base interactions energy: -415.713 where: short stacking energy: -190.825 Base-Backbone interact. energy: -0.318 local terms energy: -182.374339 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -53.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -579.210680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.210680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.210680 (E_RNA) where: Base-Base interactions energy: -399.152 where: short stacking energy: -175.708 Base-Backbone interact. energy: -0.174 local terms energy: -179.884277 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -555.592387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.592387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.592387 (E_RNA) where: Base-Base interactions energy: -386.862 where: short stacking energy: -173.148 Base-Backbone interact. energy: -0.736 local terms energy: -167.994773 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -37.459 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -483.147668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.147668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.147668 (E_RNA) where: Base-Base interactions energy: -332.439 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.776 local terms energy: -149.932503 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -372.067977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.067977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.067977 (E_RNA) where: Base-Base interactions energy: -232.474 where: short stacking energy: -106.054 Base-Backbone interact. energy: -1.294 local terms energy: -138.300780 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -372.783346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.783346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.783346 (E_RNA) where: Base-Base interactions energy: -246.082 where: short stacking energy: -125.522 Base-Backbone interact. energy: 0.710 local terms energy: -127.411634 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -449.224845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.224845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.224845 (E_RNA) where: Base-Base interactions energy: -303.348 where: short stacking energy: -120.794 Base-Backbone interact. energy: -0.365 local terms energy: -145.512222 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -245.138727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.138727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.138727 (E_RNA) where: Base-Base interactions energy: -132.555 where: short stacking energy: -75.997 Base-Backbone interact. energy: 0.776 local terms energy: -113.359451 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -12.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -152.639725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.639725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.639725 (E_RNA) where: Base-Base interactions energy: -75.650 where: short stacking energy: -50.489 Base-Backbone interact. energy: -0.629 local terms energy: -76.360165 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: 12.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -637.907246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.907246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.907246 (E_RNA) where: Base-Base interactions energy: -446.192 where: short stacking energy: -187.311 Base-Backbone interact. energy: -1.800 local terms energy: -189.915281 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -24.314 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: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -600.068394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.068394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.068394 (E_RNA) where: Base-Base interactions energy: -413.182 where: short stacking energy: -175.247 Base-Backbone interact. energy: -0.005 local terms energy: -186.881206 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -28.062 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: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -576.378899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.378899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.378899 (E_RNA) where: Base-Base interactions energy: -390.882 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.557 local terms energy: -184.939567 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -53.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -551.951150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.951150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.951150 (E_RNA) where: Base-Base interactions energy: -384.524 where: short stacking energy: -163.042 Base-Backbone interact. energy: -1.052 local terms energy: -166.375757 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -473.419216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.419216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.419216 (E_RNA) where: Base-Base interactions energy: -312.456 where: short stacking energy: -150.475 Base-Backbone interact. energy: -0.585 local terms energy: -160.378926 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -23.177 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: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -381.131539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.131539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.131539 (E_RNA) where: Base-Base interactions energy: -238.627 where: short stacking energy: -122.604 Base-Backbone interact. energy: -0.459 local terms energy: -142.045287 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -27.491 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: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -360.609457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.609457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.609457 (E_RNA) where: Base-Base interactions energy: -214.563 where: short stacking energy: -101.374 Base-Backbone interact. energy: -0.122 local terms energy: -145.924533 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -23.056 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: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -411.114623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.114623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.114623 (E_RNA) where: Base-Base interactions energy: -274.438 where: short stacking energy: -121.036 Base-Backbone interact. energy: -0.895 local terms energy: -135.781201 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -20.357 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: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -270.494991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.494991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.494991 (E_RNA) where: Base-Base interactions energy: -159.850 where: short stacking energy: -98.868 Base-Backbone interact. energy: 3.193 local terms energy: -113.838560 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -173.804167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.804167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.804167 (E_RNA) where: Base-Base interactions energy: -70.824 where: short stacking energy: -60.324 Base-Backbone interact. energy: -0.995 local terms energy: -101.985058 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -0.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -641.968869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.968869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.968869 (E_RNA) where: Base-Base interactions energy: -457.170 where: short stacking energy: -177.607 Base-Backbone interact. energy: -2.417 local terms energy: -182.381367 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -588.188541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.188541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.188541 (E_RNA) where: Base-Base interactions energy: -402.173 where: short stacking energy: -188.506 Base-Backbone interact. energy: -0.240 local terms energy: -185.775992 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -59.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -571.274647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.274647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.274647 (E_RNA) where: Base-Base interactions energy: -393.668 where: short stacking energy: -173.737 Base-Backbone interact. energy: -0.758 local terms energy: -176.848371 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -50.490 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: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -569.020091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.020091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.020091 (E_RNA) where: Base-Base interactions energy: -399.779 where: short stacking energy: -179.881 Base-Backbone interact. energy: -0.148 local terms energy: -169.092504 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -454.793961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.793961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.793961 (E_RNA) where: Base-Base interactions energy: -302.341 where: short stacking energy: -137.309 Base-Backbone interact. energy: -0.346 local terms energy: -152.106356 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -403.560712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.560712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.560712 (E_RNA) where: Base-Base interactions energy: -257.122 where: short stacking energy: -135.574 Base-Backbone interact. energy: -0.374 local terms energy: -146.064702 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -33.819 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: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -439.430755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.430755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.430755 (E_RNA) where: Base-Base interactions energy: -290.155 where: short stacking energy: -145.999 Base-Backbone interact. energy: -0.419 local terms energy: -148.856609 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -345.584742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.584742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.584742 (E_RNA) where: Base-Base interactions energy: -212.783 where: short stacking energy: -105.292 Base-Backbone interact. energy: -1.231 local terms energy: -131.570802 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -24.210 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: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -243.717506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.717506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.717506 (E_RNA) where: Base-Base interactions energy: -125.715 where: short stacking energy: -75.965 Base-Backbone interact. energy: -0.729 local terms energy: -117.272763 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -4.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -180.842258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.842258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.842258 (E_RNA) where: Base-Base interactions energy: -82.787 where: short stacking energy: -50.219 Base-Backbone interact. energy: 2.956 local terms energy: -101.010411 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: 1.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -628.454425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.454425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.454425 (E_RNA) where: Base-Base interactions energy: -439.708 where: short stacking energy: -194.325 Base-Backbone interact. energy: -1.215 local terms energy: -187.531618 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -56.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -608.054992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.054992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.054992 (E_RNA) where: Base-Base interactions energy: -421.017 where: short stacking energy: -186.791 Base-Backbone interact. energy: -0.231 local terms energy: -186.807523 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -56.191 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: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -558.482054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.482054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.482054 (E_RNA) where: Base-Base interactions energy: -394.613 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.300 local terms energy: -163.568906 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -52.016 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: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -589.380917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.380917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.380917 (E_RNA) where: Base-Base interactions energy: -408.079 where: short stacking energy: -189.422 Base-Backbone interact. energy: -0.009 local terms energy: -181.293754 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -55.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -470.037224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.037224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.037224 (E_RNA) where: Base-Base interactions energy: -321.092 where: short stacking energy: -138.651 Base-Backbone interact. energy: -0.647 local terms energy: -148.297553 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -40.425 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: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -439.354834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.354834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.354834 (E_RNA) where: Base-Base interactions energy: -302.906 where: short stacking energy: -125.090 Base-Backbone interact. energy: 1.251 local terms energy: -137.699370 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -26.187 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: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -382.865023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.865023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.865023 (E_RNA) where: Base-Base interactions energy: -241.844 where: short stacking energy: -118.674 Base-Backbone interact. energy: 0.667 local terms energy: -141.687314 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -31.678 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: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -340.011626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.011626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.011626 (E_RNA) where: Base-Base interactions energy: -217.953 where: short stacking energy: -97.319 Base-Backbone interact. energy: -0.674 local terms energy: -121.384275 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -14.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -250.740315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.740315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.740315 (E_RNA) where: Base-Base interactions energy: -127.502 where: short stacking energy: -68.357 Base-Backbone interact. energy: -0.358 local terms energy: -122.880144 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -14.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -162.675407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.675407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.675407 (E_RNA) where: Base-Base interactions energy: -72.975 where: short stacking energy: -59.103 Base-Backbone interact. energy: -1.731 local terms energy: -87.969498 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -2.073 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: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -615.609540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.609540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.609540 (E_RNA) where: Base-Base interactions energy: -424.709 where: short stacking energy: -198.385 Base-Backbone interact. energy: -0.849 local terms energy: -190.052129 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -37.972 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -56.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -618.584528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.584528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.584528 (E_RNA) where: Base-Base interactions energy: -420.527 where: short stacking energy: -180.894 Base-Backbone interact. energy: -1.010 local terms energy: -197.047042 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -54.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -573.763282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.763282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.763282 (E_RNA) where: Base-Base interactions energy: -412.406 where: short stacking energy: -180.355 Base-Backbone interact. energy: -0.616 local terms energy: -160.741188 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -52.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -544.684076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.684076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.684076 (E_RNA) where: Base-Base interactions energy: -374.025 where: short stacking energy: -157.812 Base-Backbone interact. energy: -0.377 local terms energy: -170.282142 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -46.318 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: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -466.508107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.508107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.508107 (E_RNA) where: Base-Base interactions energy: -303.261 where: short stacking energy: -131.782 Base-Backbone interact. energy: -1.561 local terms energy: -161.686391 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -453.507876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.507876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.507876 (E_RNA) where: Base-Base interactions energy: -307.930 where: short stacking energy: -135.647 Base-Backbone interact. energy: -0.347 local terms energy: -145.231672 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -22.585 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: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -375.131274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.131274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.131274 (E_RNA) where: Base-Base interactions energy: -244.371 where: short stacking energy: -117.901 Base-Backbone interact. energy: 0.148 local terms energy: -130.908829 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -343.262121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.262121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.262121 (E_RNA) where: Base-Base interactions energy: -212.740 where: short stacking energy: -100.366 Base-Backbone interact. energy: -2.412 local terms energy: -128.109682 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -16.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -186.468849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.468849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.468849 (E_RNA) where: Base-Base interactions energy: -65.530 where: short stacking energy: -65.530 Base-Backbone interact. energy: -0.087 local terms energy: -120.851172 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -9.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -252.618490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.618490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.618490 (E_RNA) where: Base-Base interactions energy: -139.182 where: short stacking energy: -76.111 Base-Backbone interact. energy: -0.666 local terms energy: -112.770807 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -610.089394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.089394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.089394 (E_RNA) where: Base-Base interactions energy: -425.765 where: short stacking energy: -185.937 Base-Backbone interact. energy: -0.781 local terms energy: -183.542934 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -23.184 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: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -571.416694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.416694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.416694 (E_RNA) where: Base-Base interactions energy: -396.712 where: short stacking energy: -170.329 Base-Backbone interact. energy: -0.228 local terms energy: -174.477553 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -613.929207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.929207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.929207 (E_RNA) where: Base-Base interactions energy: -425.556 where: short stacking energy: -183.350 Base-Backbone interact. energy: -0.647 local terms energy: -187.726292 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -24.702 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: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -567.241352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.241352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.241352 (E_RNA) where: Base-Base interactions energy: -390.114 where: short stacking energy: -172.379 Base-Backbone interact. energy: -0.795 local terms energy: -176.332402 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -477.553985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.553985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.553985 (E_RNA) where: Base-Base interactions energy: -323.697 where: short stacking energy: -133.329 Base-Backbone interact. energy: -0.045 local terms energy: -153.811803 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -33.087 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: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -466.390126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.390126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.390126 (E_RNA) where: Base-Base interactions energy: -325.822 where: short stacking energy: -124.845 Base-Backbone interact. energy: -0.846 local terms energy: -139.722076 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -33.832 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: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -418.980341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.980341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.980341 (E_RNA) where: Base-Base interactions energy: -261.561 where: short stacking energy: -134.275 Base-Backbone interact. energy: -0.924 local terms energy: -156.495564 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -339.665774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.665774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.665774 (E_RNA) where: Base-Base interactions energy: -218.253 where: short stacking energy: -103.180 Base-Backbone interact. energy: -0.125 local terms energy: -121.287640 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -21.180 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: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -169.483611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.483611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.483611 (E_RNA) where: Base-Base interactions energy: -73.549 where: short stacking energy: -43.732 Base-Backbone interact. energy: 2.862 local terms energy: -98.796048 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: 7.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -258.027560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.027560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.027560 (E_RNA) where: Base-Base interactions energy: -144.651 where: short stacking energy: -74.490 Base-Backbone interact. energy: 0.022 local terms energy: -113.398876 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -9.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -605.125305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.125305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.125305 (E_RNA) where: Base-Base interactions energy: -420.037 where: short stacking energy: -187.766 Base-Backbone interact. energy: -0.363 local terms energy: -184.725155 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -54.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -566.013175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.013175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.013175 (E_RNA) where: Base-Base interactions energy: -393.286 where: short stacking energy: -159.756 Base-Backbone interact. energy: 0.329 local terms energy: -173.056619 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -42.331 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: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -615.945581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.945581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.945581 (E_RNA) where: Base-Base interactions energy: -433.526 where: short stacking energy: -177.211 Base-Backbone interact. energy: -2.371 local terms energy: -180.048871 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -35.958 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -577.021940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.021940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.021940 (E_RNA) where: Base-Base interactions energy: -391.211 where: short stacking energy: -174.476 Base-Backbone interact. energy: 0.532 local terms energy: -186.342858 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -54.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -493.773131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.773131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.773131 (E_RNA) where: Base-Base interactions energy: -332.722 where: short stacking energy: -145.608 Base-Backbone interact. energy: -0.332 local terms energy: -160.719415 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -486.084614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.084614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.084614 (E_RNA) where: Base-Base interactions energy: -334.476 where: short stacking energy: -142.675 Base-Backbone interact. energy: -0.421 local terms energy: -151.187878 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -38.615 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: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -408.666568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.666568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.666568 (E_RNA) where: Base-Base interactions energy: -259.096 where: short stacking energy: -118.800 Base-Backbone interact. energy: -0.480 local terms energy: -149.091130 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -28.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -337.038547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.038547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.038547 (E_RNA) where: Base-Base interactions energy: -214.862 where: short stacking energy: -92.580 Base-Backbone interact. energy: -0.880 local terms energy: -121.296121 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -17.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -263.592206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.592206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.592206 (E_RNA) where: Base-Base interactions energy: -151.110 where: short stacking energy: -76.744 Base-Backbone interact. energy: -0.941 local terms energy: -111.540785 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -10.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -170.798235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.798235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.798235 (E_RNA) where: Base-Base interactions energy: -75.983 where: short stacking energy: -64.448 Base-Backbone interact. energy: -0.041 local terms energy: -94.774490 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -5.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -618.239802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.239802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.239802 (E_RNA) where: Base-Base interactions energy: -422.452 where: short stacking energy: -188.029 Base-Backbone interact. energy: -0.048 local terms energy: -195.740317 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -28.348 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: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -620.727787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.727787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.727787 (E_RNA) where: Base-Base interactions energy: -440.972 where: short stacking energy: -182.069 Base-Backbone interact. energy: -0.958 local terms energy: -178.798082 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -557.576910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.576910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.576910 (E_RNA) where: Base-Base interactions energy: -406.304 where: short stacking energy: -167.883 Base-Backbone interact. energy: -0.965 local terms energy: -150.307725 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -43.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -583.532017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.532017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.532017 (E_RNA) where: Base-Base interactions energy: -403.189 where: short stacking energy: -181.121 Base-Backbone interact. energy: 0.983 local terms energy: -181.325915 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -54.678 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: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -493.857453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.857453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.857453 (E_RNA) where: Base-Base interactions energy: -349.287 where: short stacking energy: -152.120 Base-Backbone interact. energy: -1.567 local terms energy: -143.003637 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -20.053 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: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -503.177340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.177340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.177340 (E_RNA) where: Base-Base interactions energy: -349.090 where: short stacking energy: -157.217 Base-Backbone interact. energy: 0.257 local terms energy: -154.344147 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -414.499992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.499992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.499992 (E_RNA) where: Base-Base interactions energy: -278.105 where: short stacking energy: -140.793 Base-Backbone interact. energy: 0.203 local terms energy: -136.597705 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -34.404 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: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -360.382901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.382901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.382901 (E_RNA) where: Base-Base interactions energy: -230.224 where: short stacking energy: -100.996 Base-Backbone interact. energy: 5.336 local terms energy: -135.494151 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -257.400021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.400021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.400021 (E_RNA) where: Base-Base interactions energy: -154.299 where: short stacking energy: -81.305 Base-Backbone interact. energy: 0.090 local terms energy: -103.191064 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -9.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -179.028292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.028292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.028292 (E_RNA) where: Base-Base interactions energy: -73.558 where: short stacking energy: -63.445 Base-Backbone interact. energy: 2.318 local terms energy: -107.787794 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -6.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -646.038293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.038293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.038293 (E_RNA) where: Base-Base interactions energy: -448.900 where: short stacking energy: -178.272 Base-Backbone interact. energy: -2.513 local terms energy: -194.625102 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -51.391 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: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -603.142691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.142691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.142691 (E_RNA) where: Base-Base interactions energy: -422.616 where: short stacking energy: -183.648 Base-Backbone interact. energy: -0.002 local terms energy: -180.524843 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -582.347204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.347204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.347204 (E_RNA) where: Base-Base interactions energy: -402.223 where: short stacking energy: -181.700 Base-Backbone interact. energy: -0.384 local terms energy: -179.740138 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -26.212 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: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -538.144349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.144349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.144349 (E_RNA) where: Base-Base interactions energy: -378.483 where: short stacking energy: -160.356 Base-Backbone interact. energy: -0.169 local terms energy: -159.492333 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -508.104460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.104460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.104460 (E_RNA) where: Base-Base interactions energy: -373.201 where: short stacking energy: -147.423 Base-Backbone interact. energy: 0.199 local terms energy: -135.102342 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -460.059866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.059866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.059866 (E_RNA) where: Base-Base interactions energy: -297.707 where: short stacking energy: -129.276 Base-Backbone interact. energy: -0.868 local terms energy: -161.484728 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -386.793439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.793439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.793439 (E_RNA) where: Base-Base interactions energy: -253.134 where: short stacking energy: -116.869 Base-Backbone interact. energy: -0.417 local terms energy: -133.242559 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -23.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -353.448208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.448208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.448208 (E_RNA) where: Base-Base interactions energy: -221.756 where: short stacking energy: -120.734 Base-Backbone interact. energy: -0.269 local terms energy: -131.423664 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -291.214008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.214008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.214008 (E_RNA) where: Base-Base interactions energy: -178.117 where: short stacking energy: -86.699 Base-Backbone interact. energy: -0.676 local terms energy: -112.421350 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -16.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -206.000464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.000464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.000464 (E_RNA) where: Base-Base interactions energy: -93.021 where: short stacking energy: -54.804 Base-Backbone interact. energy: -0.689 local terms energy: -112.290093 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -10.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -633.383576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.383576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.383576 (E_RNA) where: Base-Base interactions energy: -439.515 where: short stacking energy: -182.259 Base-Backbone interact. energy: -1.590 local terms energy: -192.278370 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -29.775 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: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -597.125487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.125487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.125487 (E_RNA) where: Base-Base interactions energy: -414.138 where: short stacking energy: -189.911 Base-Backbone interact. energy: -0.109 local terms energy: -182.878390 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -55.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -585.830135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.830135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.830135 (E_RNA) where: Base-Base interactions energy: -390.278 where: short stacking energy: -181.735 Base-Backbone interact. energy: -0.041 local terms energy: -195.510421 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -53.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -510.304752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.304752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.304752 (E_RNA) where: Base-Base interactions energy: -355.248 where: short stacking energy: -145.974 Base-Backbone interact. energy: -0.201 local terms energy: -154.855520 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -530.093592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.093592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.093592 (E_RNA) where: Base-Base interactions energy: -363.860 where: short stacking energy: -164.669 Base-Backbone interact. energy: -0.443 local terms energy: -165.790882 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -17.392 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: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -486.652780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.652780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.652780 (E_RNA) where: Base-Base interactions energy: -328.896 where: short stacking energy: -147.855 Base-Backbone interact. energy: -0.373 local terms energy: -157.383657 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -396.441353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.441353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.441353 (E_RNA) where: Base-Base interactions energy: -274.374 where: short stacking energy: -137.558 Base-Backbone interact. energy: -0.573 local terms energy: -121.494538 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -23.582 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: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -337.898421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.898421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.898421 (E_RNA) where: Base-Base interactions energy: -201.989 where: short stacking energy: -103.322 Base-Backbone interact. energy: 0.552 local terms energy: -136.460988 where: bonds (distance) C4'-P energy: -33.370 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -24.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -271.386720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.386720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.386720 (E_RNA) where: Base-Base interactions energy: -150.824 where: short stacking energy: -85.760 Base-Backbone interact. energy: -1.449 local terms energy: -119.114335 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -214.455728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.455728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.455728 (E_RNA) where: Base-Base interactions energy: -118.403 where: short stacking energy: -68.325 Base-Backbone interact. energy: 6.741 local terms energy: -102.793327 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -3.408 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: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -642.519656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.519656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.519656 (E_RNA) where: Base-Base interactions energy: -445.262 where: short stacking energy: -194.156 Base-Backbone interact. energy: -1.861 local terms energy: -195.396398 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -57.271 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: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -599.659453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.659453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.659453 (E_RNA) where: Base-Base interactions energy: -412.481 where: short stacking energy: -181.752 Base-Backbone interact. energy: -0.730 local terms energy: -186.448680 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -54.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -579.733075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.733075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.733075 (E_RNA) where: Base-Base interactions energy: -400.189 where: short stacking energy: -178.747 Base-Backbone interact. energy: -1.335 local terms energy: -178.208781 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -47.930 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: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -507.841083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.841083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.841083 (E_RNA) where: Base-Base interactions energy: -359.877 where: short stacking energy: -135.945 Base-Backbone interact. energy: 1.406 local terms energy: -149.370137 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -520.054382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.054382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.054382 (E_RNA) where: Base-Base interactions energy: -361.864 where: short stacking energy: -141.956 Base-Backbone interact. energy: -0.350 local terms energy: -157.840076 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -484.099088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.099088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.099088 (E_RNA) where: Base-Base interactions energy: -325.668 where: short stacking energy: -142.828 Base-Backbone interact. energy: 0.040 local terms energy: -158.470935 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -371.948339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.948339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.948339 (E_RNA) where: Base-Base interactions energy: -235.015 where: short stacking energy: -112.997 Base-Backbone interact. energy: -1.882 local terms energy: -135.051023 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -390.655265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.655265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.655265 (E_RNA) where: Base-Base interactions energy: -259.767 where: short stacking energy: -130.197 Base-Backbone interact. energy: 0.369 local terms energy: -131.258045 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -27.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -232.096949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.096949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.096949 (E_RNA) where: Base-Base interactions energy: -117.351 where: short stacking energy: -58.588 Base-Backbone interact. energy: 3.246 local terms energy: -117.991661 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -9.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -223.204112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.204112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.204112 (E_RNA) where: Base-Base interactions energy: -128.685 where: short stacking energy: -77.633 Base-Backbone interact. energy: 1.052 local terms energy: -95.571519 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -6.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -637.589050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.589050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.589050 (E_RNA) where: Base-Base interactions energy: -447.409 where: short stacking energy: -192.764 Base-Backbone interact. energy: -2.096 local terms energy: -188.084095 where: bonds (distance) C4'-P energy: -36.423 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -20.555 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: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -603.301618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.301618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.301618 (E_RNA) where: Base-Base interactions energy: -406.393 where: short stacking energy: -186.810 Base-Backbone interact. energy: 0.238 local terms energy: -197.146959 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -58.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -557.540568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.540568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.540568 (E_RNA) where: Base-Base interactions energy: -393.698 where: short stacking energy: -165.524 Base-Backbone interact. energy: -0.419 local terms energy: -163.422892 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -44.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -561.688129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.688129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.688129 (E_RNA) where: Base-Base interactions energy: -394.249 where: short stacking energy: -159.797 Base-Backbone interact. energy: -1.256 local terms energy: -166.182378 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -37.060 flat angles C4'-P-C4' energy: -37.546 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -46.371 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: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -511.840333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.840333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.840333 (E_RNA) where: Base-Base interactions energy: -357.326 where: short stacking energy: -146.061 Base-Backbone interact. energy: 2.352 local terms energy: -156.866049 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -398.342724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.342724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.342724 (E_RNA) where: Base-Base interactions energy: -248.965 where: short stacking energy: -132.613 Base-Backbone interact. energy: -0.991 local terms energy: -148.386419 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -29.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -421.446561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.446561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.446561 (E_RNA) where: Base-Base interactions energy: -275.586 where: short stacking energy: -112.847 Base-Backbone interact. energy: -0.342 local terms energy: -145.518133 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -19.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -388.655427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.655427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.655427 (E_RNA) where: Base-Base interactions energy: -251.692 where: short stacking energy: -114.287 Base-Backbone interact. energy: -1.068 local terms energy: -135.895683 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -24.556 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: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -174.215680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.215680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.215680 (E_RNA) where: Base-Base interactions energy: -53.438 where: short stacking energy: -47.338 Base-Backbone interact. energy: -0.486 local terms energy: -120.291632 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -11.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -164.423888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.423888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.423888 (E_RNA) where: Base-Base interactions energy: -66.594 where: short stacking energy: -57.947 Base-Backbone interact. energy: 0.820 local terms energy: -98.650160 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -1.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -630.716359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.716359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.716359 (E_RNA) where: Base-Base interactions energy: -434.798 where: short stacking energy: -190.523 Base-Backbone interact. energy: -0.898 local terms energy: -195.020181 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -55.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -601.135030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.135030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.135030 (E_RNA) where: Base-Base interactions energy: -411.933 where: short stacking energy: -189.468 Base-Backbone interact. energy: -0.636 local terms energy: -188.566157 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -57.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -555.756300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.756300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.756300 (E_RNA) where: Base-Base interactions energy: -381.946 where: short stacking energy: -154.389 Base-Backbone interact. energy: -0.139 local terms energy: -173.671997 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -43.937 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: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -560.918632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.918632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.918632 (E_RNA) where: Base-Base interactions energy: -389.479 where: short stacking energy: -176.631 Base-Backbone interact. energy: -0.579 local terms energy: -170.860653 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -25.194 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: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -515.547414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.547414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.547414 (E_RNA) where: Base-Base interactions energy: -340.919 where: short stacking energy: -150.361 Base-Backbone interact. energy: -0.549 local terms energy: -174.079628 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -44.865 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: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -381.681003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.681003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.681003 (E_RNA) where: Base-Base interactions energy: -237.887 where: short stacking energy: -107.830 Base-Backbone interact. energy: -1.823 local terms energy: -141.971186 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -23.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -446.299622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.299622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.299622 (E_RNA) where: Base-Base interactions energy: -296.032 where: short stacking energy: -142.480 Base-Backbone interact. energy: 0.327 local terms energy: -150.595489 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -389.329290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.329290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.329290 (E_RNA) where: Base-Base interactions energy: -257.751 where: short stacking energy: -122.137 Base-Backbone interact. energy: -0.395 local terms energy: -131.182440 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -184.882813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.882813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.882813 (E_RNA) where: Base-Base interactions energy: -76.304 where: short stacking energy: -74.702 Base-Backbone interact. energy: -0.850 local terms energy: -107.729101 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -2.802 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: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -159.178104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.178104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.178104 (E_RNA) where: Base-Base interactions energy: -67.919 where: short stacking energy: -52.451 Base-Backbone interact. energy: 1.332 local terms energy: -92.591240 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: 1.888 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: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -627.548806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.548806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.548806 (E_RNA) where: Base-Base interactions energy: -435.802 where: short stacking energy: -185.152 Base-Backbone interact. energy: -1.335 local terms energy: -190.411795 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -50.948 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: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -606.584218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.584218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.584218 (E_RNA) where: Base-Base interactions energy: -415.475 where: short stacking energy: -182.792 Base-Backbone interact. energy: -0.451 local terms energy: -190.658302 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -57.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -556.355497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.355497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.355497 (E_RNA) where: Base-Base interactions energy: -385.174 where: short stacking energy: -157.300 Base-Backbone interact. energy: -0.630 local terms energy: -170.551256 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -43.972 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: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -562.603915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.603915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.603915 (E_RNA) where: Base-Base interactions energy: -387.179 where: short stacking energy: -174.744 Base-Backbone interact. energy: -1.362 local terms energy: -174.062784 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -52.540 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: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -527.830114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.830114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.830114 (E_RNA) where: Base-Base interactions energy: -368.404 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.276 local terms energy: -159.150914 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -42.654 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: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -445.174950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.174950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.174950 (E_RNA) where: Base-Base interactions energy: -286.645 where: short stacking energy: -130.872 Base-Backbone interact. energy: 0.297 local terms energy: -158.826995 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -361.912632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.912632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.912632 (E_RNA) where: Base-Base interactions energy: -234.363 where: short stacking energy: -116.857 Base-Backbone interact. energy: 12.332 local terms energy: -139.882086 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -22.868 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: 305 Temperature: 1.250000 Total energy: -368.492855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.492855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.492855 (E_RNA) where: Base-Base interactions energy: -239.042 where: short stacking energy: -112.324 Base-Backbone interact. energy: 0.206 local terms energy: -129.657308 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -185.474829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.474829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.474829 (E_RNA) where: Base-Base interactions energy: -79.513 where: short stacking energy: -55.445 Base-Backbone interact. energy: 1.266 local terms energy: -107.228158 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -0.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -168.223632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.223632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.223632 (E_RNA) where: Base-Base interactions energy: -63.527 where: short stacking energy: -55.040 Base-Backbone interact. energy: -0.577 local terms energy: -104.120031 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -4.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -642.862399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.862399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.862399 (E_RNA) where: Base-Base interactions energy: -454.772 where: short stacking energy: -192.970 Base-Backbone interact. energy: 3.008 local terms energy: -191.098120 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -54.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -594.793733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.793733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.793733 (E_RNA) where: Base-Base interactions energy: -406.339 where: short stacking energy: -182.586 Base-Backbone interact. energy: -0.272 local terms energy: -188.183155 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -54.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -605.450916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.450916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.450916 (E_RNA) where: Base-Base interactions energy: -415.688 where: short stacking energy: -195.508 Base-Backbone interact. energy: -0.278 local terms energy: -189.484417 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -27.804 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: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -546.872603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.872603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.872603 (E_RNA) where: Base-Base interactions energy: -387.572 where: short stacking energy: -167.331 Base-Backbone interact. energy: 0.528 local terms energy: -159.828350 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -524.913009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.913009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.913009 (E_RNA) where: Base-Base interactions energy: -357.366 where: short stacking energy: -164.822 Base-Backbone interact. energy: -1.515 local terms energy: -166.032428 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -429.485934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.485934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.485934 (E_RNA) where: Base-Base interactions energy: -301.809 where: short stacking energy: -135.233 Base-Backbone interact. energy: -0.251 local terms energy: -127.426385 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -23.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -408.770378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.770378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.770378 (E_RNA) where: Base-Base interactions energy: -261.598 where: short stacking energy: -115.000 Base-Backbone interact. energy: -0.457 local terms energy: -146.715460 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -339.448131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.448131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.448131 (E_RNA) where: Base-Base interactions energy: -207.334 where: short stacking energy: -92.040 Base-Backbone interact. energy: -0.207 local terms energy: -131.907294 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -15.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -190.654459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.654459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.654459 (E_RNA) where: Base-Base interactions energy: -79.819 where: short stacking energy: -48.384 Base-Backbone interact. energy: 0.913 local terms energy: -111.748196 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -4.606 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: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -166.673407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.673407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.673407 (E_RNA) where: Base-Base interactions energy: -63.531 where: short stacking energy: -39.495 Base-Backbone interact. energy: -0.449 local terms energy: -102.693827 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: 6.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -623.016868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.016868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.016868 (E_RNA) where: Base-Base interactions energy: -436.777 where: short stacking energy: -189.200 Base-Backbone interact. energy: -1.165 local terms energy: -185.074737 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -37.376 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -53.258 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: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -601.988810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.988810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.988810 (E_RNA) where: Base-Base interactions energy: -415.992 where: short stacking energy: -190.207 Base-Backbone interact. energy: -0.005 local terms energy: -185.992335 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -59.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -591.764762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.764762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.764762 (E_RNA) where: Base-Base interactions energy: -403.529 where: short stacking energy: -185.503 Base-Backbone interact. energy: -0.292 local terms energy: -187.943980 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -55.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -549.867140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.867140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.867140 (E_RNA) where: Base-Base interactions energy: -389.499 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.693 local terms energy: -159.675441 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -518.260204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.260204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.260204 (E_RNA) where: Base-Base interactions energy: -370.800 where: short stacking energy: -155.868 Base-Backbone interact. energy: -0.104 local terms energy: -147.356120 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -24.241 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: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -482.538929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.538929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.538929 (E_RNA) where: Base-Base interactions energy: -325.329 where: short stacking energy: -156.800 Base-Backbone interact. energy: -0.240 local terms energy: -156.969931 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -393.843017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.843017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.843017 (E_RNA) where: Base-Base interactions energy: -268.855 where: short stacking energy: -103.674 Base-Backbone interact. energy: -1.286 local terms energy: -123.701667 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -21.069 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: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -351.045737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.045737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.045737 (E_RNA) where: Base-Base interactions energy: -223.300 where: short stacking energy: -109.564 Base-Backbone interact. energy: 0.432 local terms energy: -128.178008 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -18.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -239.563352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.563352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.563352 (E_RNA) where: Base-Base interactions energy: -127.282 where: short stacking energy: -62.985 Base-Backbone interact. energy: -0.261 local terms energy: -112.020803 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -1.025 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: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -182.409617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.409617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.409617 (E_RNA) where: Base-Base interactions energy: -86.905 where: short stacking energy: -51.743 Base-Backbone interact. energy: -0.520 local terms energy: -94.984211 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -4.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -635.602751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.602751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.602751 (E_RNA) where: Base-Base interactions energy: -440.220 where: short stacking energy: -190.175 Base-Backbone interact. energy: -1.428 local terms energy: -193.954763 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -56.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -594.714520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.714520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.714520 (E_RNA) where: Base-Base interactions energy: -403.200 where: short stacking energy: -181.107 Base-Backbone interact. energy: -0.023 local terms energy: -191.491546 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -55.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -594.001723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.001723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.001723 (E_RNA) where: Base-Base interactions energy: -412.243 where: short stacking energy: -190.066 Base-Backbone interact. energy: -0.190 local terms energy: -181.568166 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -561.881163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.881163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.881163 (E_RNA) where: Base-Base interactions energy: -387.628 where: short stacking energy: -166.364 Base-Backbone interact. energy: -1.086 local terms energy: -173.167124 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -48.741 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: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -449.182225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.182225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.182225 (E_RNA) where: Base-Base interactions energy: -302.848 where: short stacking energy: -122.356 Base-Backbone interact. energy: -1.897 local terms energy: -144.436756 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -21.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -462.095142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.095142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.095142 (E_RNA) where: Base-Base interactions energy: -300.821 where: short stacking energy: -150.227 Base-Backbone interact. energy: -0.210 local terms energy: -161.064053 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -424.115727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.115727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.115727 (E_RNA) where: Base-Base interactions energy: -288.239 where: short stacking energy: -129.042 Base-Backbone interact. energy: -0.637 local terms energy: -135.239887 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -345.640397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.640397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.640397 (E_RNA) where: Base-Base interactions energy: -206.910 where: short stacking energy: -102.981 Base-Backbone interact. energy: -0.221 local terms energy: -138.509013 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -22.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -289.086375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.086375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.086375 (E_RNA) where: Base-Base interactions energy: -176.133 where: short stacking energy: -106.674 Base-Backbone interact. energy: -0.789 local terms energy: -112.164230 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -15.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -171.382616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.382616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.382616 (E_RNA) where: Base-Base interactions energy: -57.417 where: short stacking energy: -55.951 Base-Backbone interact. energy: -0.609 local terms energy: -113.356896 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: 2.338 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: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -640.916924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.916924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.916924 (E_RNA) where: Base-Base interactions energy: -458.538 where: short stacking energy: -182.150 Base-Backbone interact. energy: -2.421 local terms energy: -179.958001 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -591.339849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.339849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.339849 (E_RNA) where: Base-Base interactions energy: -402.827 where: short stacking energy: -191.997 Base-Backbone interact. energy: -1.246 local terms energy: -187.267303 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -30.268 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: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -593.010512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.010512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.010512 (E_RNA) where: Base-Base interactions energy: -404.115 where: short stacking energy: -187.001 Base-Backbone interact. energy: -0.229 local terms energy: -188.666266 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -56.080 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: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -550.165505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.165505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.165505 (E_RNA) where: Base-Base interactions energy: -379.423 where: short stacking energy: -157.164 Base-Backbone interact. energy: -0.992 local terms energy: -169.750253 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -48.477 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: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -479.136141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.136141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.136141 (E_RNA) where: Base-Base interactions energy: -328.284 where: short stacking energy: -142.413 Base-Backbone interact. energy: -0.436 local terms energy: -150.415699 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -464.127036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.127036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.127036 (E_RNA) where: Base-Base interactions energy: -312.919 where: short stacking energy: -139.463 Base-Backbone interact. energy: 0.113 local terms energy: -151.320208 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -422.988620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.988620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.988620 (E_RNA) where: Base-Base interactions energy: -288.430 where: short stacking energy: -127.751 Base-Backbone interact. energy: -0.790 local terms energy: -133.769051 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -33.714 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: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -341.444366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.444366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.444366 (E_RNA) where: Base-Base interactions energy: -208.505 where: short stacking energy: -111.308 Base-Backbone interact. energy: -0.433 local terms energy: -132.506248 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -21.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -309.085384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.085384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.085384 (E_RNA) where: Base-Base interactions energy: -172.400 where: short stacking energy: -91.572 Base-Backbone interact. energy: -0.426 local terms energy: -136.259366 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -15.021 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: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -163.271654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.271654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.271654 (E_RNA) where: Base-Base interactions energy: -73.257 where: short stacking energy: -51.984 Base-Backbone interact. energy: -0.581 local terms energy: -89.433710 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: 0.691 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: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -601.103266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.103266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.103266 (E_RNA) where: Base-Base interactions energy: -419.369 where: short stacking energy: -196.106 Base-Backbone interact. energy: -0.604 local terms energy: -181.130102 where: bonds (distance) C4'-P energy: -34.518 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -52.032 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: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -638.609924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.609924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.609924 (E_RNA) where: Base-Base interactions energy: -458.612 where: short stacking energy: -185.755 Base-Backbone interact. energy: -1.348 local terms energy: -178.649868 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -37.707 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -52.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -588.940799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.940799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.940799 (E_RNA) where: Base-Base interactions energy: -409.742 where: short stacking energy: -190.953 Base-Backbone interact. energy: 2.850 local terms energy: -182.049482 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -23.826 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: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -553.879054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.879054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.879054 (E_RNA) where: Base-Base interactions energy: -377.703 where: short stacking energy: -158.707 Base-Backbone interact. energy: -0.389 local terms energy: -175.787188 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -491.738824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.738824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.738824 (E_RNA) where: Base-Base interactions energy: -327.488 where: short stacking energy: -130.966 Base-Backbone interact. energy: -0.634 local terms energy: -163.616113 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -486.561030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.561030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.561030 (E_RNA) where: Base-Base interactions energy: -325.422 where: short stacking energy: -147.877 Base-Backbone interact. energy: -0.186 local terms energy: -160.952349 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -453.087847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.087847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.087847 (E_RNA) where: Base-Base interactions energy: -307.663 where: short stacking energy: -119.490 Base-Backbone interact. energy: -1.979 local terms energy: -143.445818 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -294.709524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.709524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.709524 (E_RNA) where: Base-Base interactions energy: -180.224 where: short stacking energy: -103.852 Base-Backbone interact. energy: -0.684 local terms energy: -113.801649 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -16.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -284.494058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.494058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.494058 (E_RNA) where: Base-Base interactions energy: -156.582 where: short stacking energy: -72.806 Base-Backbone interact. energy: -1.155 local terms energy: -126.757195 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -5.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -183.072972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.072972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.072972 (E_RNA) where: Base-Base interactions energy: -73.409 where: short stacking energy: -52.416 Base-Backbone interact. energy: -2.327 local terms energy: -107.336446 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -15.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -617.827668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.827668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.827668 (E_RNA) where: Base-Base interactions energy: -437.396 where: short stacking energy: -197.304 Base-Backbone interact. energy: -0.052 local terms energy: -180.379171 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -56.804 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: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -641.694984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.694984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.694984 (E_RNA) where: Base-Base interactions energy: -445.364 where: short stacking energy: -185.171 Base-Backbone interact. energy: -2.812 local terms energy: -193.518952 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -585.833868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.833868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.833868 (E_RNA) where: Base-Base interactions energy: -413.159 where: short stacking energy: -182.107 Base-Backbone interact. energy: 2.418 local terms energy: -175.092786 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -28.814 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: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -566.549629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.549629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.549629 (E_RNA) where: Base-Base interactions energy: -389.815 where: short stacking energy: -175.614 Base-Backbone interact. energy: -0.147 local terms energy: -176.587627 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -40.787 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -502.477147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.477147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.477147 (E_RNA) where: Base-Base interactions energy: -348.693 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.563 local terms energy: -153.220928 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -488.179396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.179396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.179396 (E_RNA) where: Base-Base interactions energy: -329.401 where: short stacking energy: -135.043 Base-Backbone interact. energy: -0.149 local terms energy: -158.630079 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -26.507 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: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -430.529583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.529583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.529583 (E_RNA) where: Base-Base interactions energy: -288.156 where: short stacking energy: -121.440 Base-Backbone interact. energy: -0.096 local terms energy: -142.277569 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -25.968 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: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -304.449428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.449428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.449428 (E_RNA) where: Base-Base interactions energy: -173.535 where: short stacking energy: -100.447 Base-Backbone interact. energy: 1.194 local terms energy: -132.108765 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -33.234 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -21.756 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: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -276.212516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.212516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.212516 (E_RNA) where: Base-Base interactions energy: -152.288 where: short stacking energy: -80.380 Base-Backbone interact. energy: -0.650 local terms energy: -123.273918 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -13.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -162.984387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.984387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.984387 (E_RNA) where: Base-Base interactions energy: -59.233 where: short stacking energy: -58.602 Base-Backbone interact. energy: 1.156 local terms energy: -104.906882 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: 2.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -654.794955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.794955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.794955 (E_RNA) where: Base-Base interactions energy: -472.433 where: short stacking energy: -192.903 Base-Backbone interact. energy: -1.748 local terms energy: -180.613895 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -56.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -595.795996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.795996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.795996 (E_RNA) where: Base-Base interactions energy: -412.644 where: short stacking energy: -190.270 Base-Backbone interact. energy: -0.816 local terms energy: -182.336189 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -54.432 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: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -581.450988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.450988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.450988 (E_RNA) where: Base-Base interactions energy: -388.654 where: short stacking energy: -188.758 Base-Backbone interact. energy: -0.014 local terms energy: -192.782580 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -53.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -554.110360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.110360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.110360 (E_RNA) where: Base-Base interactions energy: -382.598 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.216 local terms energy: -171.296438 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -18.970 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: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -512.441683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.441683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.441683 (E_RNA) where: Base-Base interactions energy: -354.455 where: short stacking energy: -166.098 Base-Backbone interact. energy: 0.720 local terms energy: -158.707223 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -42.736 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: 312 Temperature: 1.150000 Total energy: -477.427984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.427984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.427984 (E_RNA) where: Base-Base interactions energy: -330.855 where: short stacking energy: -134.963 Base-Backbone interact. energy: 2.979 local terms energy: -149.551979 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -413.472821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.472821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.472821 (E_RNA) where: Base-Base interactions energy: -254.538 where: short stacking energy: -113.131 Base-Backbone interact. energy: -0.166 local terms energy: -158.768382 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -31.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -262.061204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.061204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.061204 (E_RNA) where: Base-Base interactions energy: -141.024 where: short stacking energy: -75.129 Base-Backbone interact. energy: 1.421 local terms energy: -122.458871 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -10.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -249.867134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.867134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.867134 (E_RNA) where: Base-Base interactions energy: -148.413 where: short stacking energy: -59.621 Base-Backbone interact. energy: -1.360 local terms energy: -100.094017 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -0.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -163.493210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.493210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.493210 (E_RNA) where: Base-Base interactions energy: -56.483 where: short stacking energy: -56.483 Base-Backbone interact. energy: 0.025 local terms energy: -107.034818 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: 0.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -642.391594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.391594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.391594 (E_RNA) where: Base-Base interactions energy: -456.264 where: short stacking energy: -186.962 Base-Backbone interact. energy: -1.216 local terms energy: -184.911719 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -39.516 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -602.350814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.350814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.350814 (E_RNA) where: Base-Base interactions energy: -414.250 where: short stacking energy: -182.748 Base-Backbone interact. energy: -0.047 local terms energy: -188.053664 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -600.416179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.416179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.416179 (E_RNA) where: Base-Base interactions energy: -414.327 where: short stacking energy: -185.385 Base-Backbone interact. energy: -0.517 local terms energy: -185.572419 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -36.182 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -25.020 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: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -549.402376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.402376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.402376 (E_RNA) where: Base-Base interactions energy: -385.563 where: short stacking energy: -169.728 Base-Backbone interact. energy: 0.246 local terms energy: -164.086016 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -22.749 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: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -474.975284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.975284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.975284 (E_RNA) where: Base-Base interactions energy: -323.833 where: short stacking energy: -137.623 Base-Backbone interact. energy: -0.864 local terms energy: -150.278630 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -488.564060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.564060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.564060 (E_RNA) where: Base-Base interactions energy: -318.787 where: short stacking energy: -139.504 Base-Backbone interact. energy: -0.172 local terms energy: -169.604428 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -35.858 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -43.332 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: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -400.149072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.149072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.149072 (E_RNA) where: Base-Base interactions energy: -256.928 where: short stacking energy: -126.587 Base-Backbone interact. energy: 2.179 local terms energy: -145.399953 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -30.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -227.517785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.517785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.517785 (E_RNA) where: Base-Base interactions energy: -127.635 where: short stacking energy: -73.204 Base-Backbone interact. energy: -0.444 local terms energy: -99.438236 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -4.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -260.607395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.607395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.607395 (E_RNA) where: Base-Base interactions energy: -149.700 where: short stacking energy: -88.126 Base-Backbone interact. energy: -0.093 local terms energy: -110.814894 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -18.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -174.144783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.144783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.144783 (E_RNA) where: Base-Base interactions energy: -63.242 where: short stacking energy: -48.717 Base-Backbone interact. energy: 0.274 local terms energy: -111.177349 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -11.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -646.461028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.461028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.461028 (E_RNA) where: Base-Base interactions energy: -454.214 where: short stacking energy: -173.675 Base-Backbone interact. energy: -2.127 local terms energy: -190.119233 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -54.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -606.627541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.627541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.627541 (E_RNA) where: Base-Base interactions energy: -415.923 where: short stacking energy: -179.205 Base-Backbone interact. energy: -0.069 local terms energy: -190.635445 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -29.078 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: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -588.980518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.980518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.980518 (E_RNA) where: Base-Base interactions energy: -403.846 where: short stacking energy: -174.642 Base-Backbone interact. energy: -0.507 local terms energy: -184.626767 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -52.262 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: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -551.460732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.460732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.460732 (E_RNA) where: Base-Base interactions energy: -372.453 where: short stacking energy: -150.249 Base-Backbone interact. energy: -0.093 local terms energy: -178.914748 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -48.140 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: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -518.301838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.301838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.301838 (E_RNA) where: Base-Base interactions energy: -367.992 where: short stacking energy: -163.739 Base-Backbone interact. energy: 1.029 local terms energy: -151.338712 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -46.274 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: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -461.524983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.524983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.524983 (E_RNA) where: Base-Base interactions energy: -309.678 where: short stacking energy: -124.388 Base-Backbone interact. energy: -0.203 local terms energy: -151.644120 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -40.247 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: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -402.107384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.107384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.107384 (E_RNA) where: Base-Base interactions energy: -261.140 where: short stacking energy: -116.314 Base-Backbone interact. energy: -0.548 local terms energy: -140.418992 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -32.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -202.187078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.187078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.187078 (E_RNA) where: Base-Base interactions energy: -83.092 where: short stacking energy: -74.633 Base-Backbone interact. energy: -0.650 local terms energy: -118.445554 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -10.553 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: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -244.683962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.683962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.683962 (E_RNA) where: Base-Base interactions energy: -139.207 where: short stacking energy: -82.843 Base-Backbone interact. energy: -0.314 local terms energy: -105.163380 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -12.256 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -11.930 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: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -170.980482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.980482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.980482 (E_RNA) where: Base-Base interactions energy: -86.202 where: short stacking energy: -59.613 Base-Backbone interact. energy: -0.831 local terms energy: -83.947175 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -6.608 tors. eta vs tors. theta energy: 3.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -640.746342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.746342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.746342 (E_RNA) where: Base-Base interactions energy: -455.267 where: short stacking energy: -183.200 Base-Backbone interact. energy: -1.328 local terms energy: -184.152007 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -37.959 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -51.324 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: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -604.176577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.176577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.176577 (E_RNA) where: Base-Base interactions energy: -410.912 where: short stacking energy: -187.871 Base-Backbone interact. energy: -0.300 local terms energy: -192.964184 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -53.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -579.139092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.139092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.139092 (E_RNA) where: Base-Base interactions energy: -390.844 where: short stacking energy: -171.804 Base-Backbone interact. energy: -0.245 local terms energy: -188.050447 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -52.330 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: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -558.847443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.847443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.847443 (E_RNA) where: Base-Base interactions energy: -378.217 where: short stacking energy: -163.555 Base-Backbone interact. energy: -1.355 local terms energy: -179.274814 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -21.016 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: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -526.520312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.520312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.520312 (E_RNA) where: Base-Base interactions energy: -345.250 where: short stacking energy: -159.018 Base-Backbone interact. energy: -1.221 local terms energy: -180.049844 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -458.834206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.834206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.834206 (E_RNA) where: Base-Base interactions energy: -299.260 where: short stacking energy: -133.061 Base-Backbone interact. energy: -1.425 local terms energy: -158.148961 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -407.665622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.665622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.665622 (E_RNA) where: Base-Base interactions energy: -258.960 where: short stacking energy: -126.852 Base-Backbone interact. energy: -1.451 local terms energy: -147.254564 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -274.000360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.000360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.000360 (E_RNA) where: Base-Base interactions energy: -148.306 where: short stacking energy: -76.078 Base-Backbone interact. energy: 1.294 local terms energy: -126.988210 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -13.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -179.986223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.986223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.986223 (E_RNA) where: Base-Base interactions energy: -66.529 where: short stacking energy: -51.793 Base-Backbone interact. energy: 0.375 local terms energy: -113.832565 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -1.531 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: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -162.376503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.376503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.376503 (E_RNA) where: Base-Base interactions energy: -64.518 where: short stacking energy: -47.003 Base-Backbone interact. energy: -0.233 local terms energy: -97.625371 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: 2.110 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: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -643.863186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.863186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.863186 (E_RNA) where: Base-Base interactions energy: -455.099 where: short stacking energy: -191.907 Base-Backbone interact. energy: -1.861 local terms energy: -186.903266 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -51.646 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: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -598.766538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.766538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.766538 (E_RNA) where: Base-Base interactions energy: -418.038 where: short stacking energy: -185.002 Base-Backbone interact. energy: -0.396 local terms energy: -180.332037 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -52.601 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: 316 Temperature: 1.000000 Total energy: -573.509768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.509768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.509768 (E_RNA) where: Base-Base interactions energy: -383.621 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.891 local terms energy: -188.998488 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -563.282746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.282746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.282746 (E_RNA) where: Base-Base interactions energy: -394.148 where: short stacking energy: -173.123 Base-Backbone interact. energy: -0.392 local terms energy: -168.742793 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -518.856575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.856575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.856575 (E_RNA) where: Base-Base interactions energy: -359.554 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.954 local terms energy: -158.347837 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -485.404171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.404171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.404171 (E_RNA) where: Base-Base interactions energy: -323.055 where: short stacking energy: -141.697 Base-Backbone interact. energy: 0.088 local terms energy: -162.437004 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -432.542888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.542888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.542888 (E_RNA) where: Base-Base interactions energy: -299.740 where: short stacking energy: -133.983 Base-Backbone interact. energy: 0.283 local terms energy: -133.085955 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -28.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -273.260985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.260985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.260985 (E_RNA) where: Base-Base interactions energy: -156.819 where: short stacking energy: -88.227 Base-Backbone interact. energy: 1.051 local terms energy: -117.493265 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -18.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -175.961080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.961080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.961080 (E_RNA) where: Base-Base interactions energy: -86.950 where: short stacking energy: -61.868 Base-Backbone interact. energy: -0.108 local terms energy: -88.902672 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -6.640 tors. eta vs tors. theta energy: -8.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -190.568757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.568757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.568757 (E_RNA) where: Base-Base interactions energy: -99.662 where: short stacking energy: -60.488 Base-Backbone interact. energy: -0.509 local terms energy: -90.397334 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -3.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -644.931377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.931377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.931377 (E_RNA) where: Base-Base interactions energy: -454.042 where: short stacking energy: -188.661 Base-Backbone interact. energy: -1.815 local terms energy: -189.074728 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -53.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -601.627272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.627272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.627272 (E_RNA) where: Base-Base interactions energy: -416.996 where: short stacking energy: -183.784 Base-Backbone interact. energy: -0.499 local terms energy: -184.132321 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -55.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -583.620894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.620894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.620894 (E_RNA) where: Base-Base interactions energy: -402.184 where: short stacking energy: -187.600 Base-Backbone interact. energy: -0.245 local terms energy: -181.191498 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -54.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -561.793628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.793628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.793628 (E_RNA) where: Base-Base interactions energy: -385.512 where: short stacking energy: -160.206 Base-Backbone interact. energy: -0.120 local terms energy: -176.161085 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -50.905 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: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -538.524997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.524997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.524997 (E_RNA) where: Base-Base interactions energy: -364.624 where: short stacking energy: -172.131 Base-Backbone interact. energy: -0.504 local terms energy: -173.396943 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -48.852 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: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -466.153923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.153923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.153923 (E_RNA) where: Base-Base interactions energy: -310.780 where: short stacking energy: -142.618 Base-Backbone interact. energy: 1.326 local terms energy: -156.700587 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -402.246863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.246863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.246863 (E_RNA) where: Base-Base interactions energy: -263.561 where: short stacking energy: -113.960 Base-Backbone interact. energy: -0.591 local terms energy: -138.094275 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -278.798294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.798294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.798294 (E_RNA) where: Base-Base interactions energy: -158.522 where: short stacking energy: -83.341 Base-Backbone interact. energy: -0.952 local terms energy: -119.324888 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -5.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -172.987803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.987803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.987803 (E_RNA) where: Base-Base interactions energy: -60.352 where: short stacking energy: -53.860 Base-Backbone interact. energy: -0.360 local terms energy: -112.275430 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -4.226 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: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -216.758015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.758015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.758015 (E_RNA) where: Base-Base interactions energy: -114.475 where: short stacking energy: -63.563 Base-Backbone interact. energy: 3.369 local terms energy: -105.651386 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -5.785 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: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -634.032178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.032178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.032178 (E_RNA) where: Base-Base interactions energy: -448.704 where: short stacking energy: -182.192 Base-Backbone interact. energy: -1.029 local terms energy: -184.299931 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -26.920 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: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -605.313714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.313714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.313714 (E_RNA) where: Base-Base interactions energy: -414.883 where: short stacking energy: -192.693 Base-Backbone interact. energy: 0.712 local terms energy: -191.142932 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -53.838 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: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -598.359565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.359565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.359565 (E_RNA) where: Base-Base interactions energy: -416.469 where: short stacking energy: -182.521 Base-Backbone interact. energy: -1.489 local terms energy: -180.401333 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -54.777 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: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -534.930123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.930123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.930123 (E_RNA) where: Base-Base interactions energy: -379.898 where: short stacking energy: -166.524 Base-Backbone interact. energy: -0.193 local terms energy: -154.839182 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -43.739 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: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -515.239138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.239138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.239138 (E_RNA) where: Base-Base interactions energy: -364.864 where: short stacking energy: -155.187 Base-Backbone interact. energy: -0.119 local terms energy: -150.255908 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -40.033 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: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -451.002471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.002471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.002471 (E_RNA) where: Base-Base interactions energy: -309.935 where: short stacking energy: -133.094 Base-Backbone interact. energy: -0.654 local terms energy: -140.413094 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -33.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -408.952528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.952528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.952528 (E_RNA) where: Base-Base interactions energy: -270.075 where: short stacking energy: -110.586 Base-Backbone interact. energy: -0.891 local terms energy: -137.986385 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -25.495 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: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -278.234841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.234841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.234841 (E_RNA) where: Base-Base interactions energy: -149.695 where: short stacking energy: -86.334 Base-Backbone interact. energy: -0.396 local terms energy: -128.142974 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -17.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -250.461784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.461784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.461784 (E_RNA) where: Base-Base interactions energy: -135.438 where: short stacking energy: -82.374 Base-Backbone interact. energy: -0.974 local terms energy: -114.050163 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -13.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -171.795412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.795412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.795412 (E_RNA) where: Base-Base interactions energy: -73.014 where: short stacking energy: -59.190 Base-Backbone interact. energy: 0.369 local terms energy: -99.151179 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -2.460 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: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -638.702438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.702438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.702438 (E_RNA) where: Base-Base interactions energy: -459.419 where: short stacking energy: -189.627 Base-Backbone interact. energy: -0.515 local terms energy: -178.768730 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -26.196 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: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -599.701496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.701496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.701496 (E_RNA) where: Base-Base interactions energy: -406.880 where: short stacking energy: -182.524 Base-Backbone interact. energy: -0.614 local terms energy: -192.207512 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -30.930 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: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -584.441388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.441388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.441388 (E_RNA) where: Base-Base interactions energy: -410.385 where: short stacking energy: -180.854 Base-Backbone interact. energy: -0.218 local terms energy: -173.838587 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -22.813 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: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -550.831948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.831948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.831948 (E_RNA) where: Base-Base interactions energy: -372.253 where: short stacking energy: -161.745 Base-Backbone interact. energy: -0.257 local terms energy: -178.322003 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -53.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -509.392263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.392263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.392263 (E_RNA) where: Base-Base interactions energy: -350.382 where: short stacking energy: -166.742 Base-Backbone interact. energy: -0.166 local terms energy: -158.843513 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -47.948 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: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -449.623440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.623440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.623440 (E_RNA) where: Base-Base interactions energy: -300.109 where: short stacking energy: -129.226 Base-Backbone interact. energy: -0.495 local terms energy: -149.019096 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -33.517 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: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -441.064185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.064185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.064185 (E_RNA) where: Base-Base interactions energy: -297.169 where: short stacking energy: -142.193 Base-Backbone interact. energy: 1.042 local terms energy: -144.937359 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -270.897277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.897277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.897277 (E_RNA) where: Base-Base interactions energy: -164.176 where: short stacking energy: -93.243 Base-Backbone interact. energy: -0.734 local terms energy: -105.987015 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -2.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -222.240168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.240168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.240168 (E_RNA) where: Base-Base interactions energy: -113.564 where: short stacking energy: -73.805 Base-Backbone interact. energy: 0.131 local terms energy: -108.807643 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -4.944 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: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -181.713326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.713326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.713326 (E_RNA) where: Base-Base interactions energy: -88.101 where: short stacking energy: -59.236 Base-Backbone interact. energy: 0.900 local terms energy: -94.511464 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -4.291 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: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -604.412672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.412672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.412672 (E_RNA) where: Base-Base interactions energy: -412.546 where: short stacking energy: -186.800 Base-Backbone interact. energy: -1.654 local terms energy: -190.212877 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -54.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -634.605597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.605597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.605597 (E_RNA) where: Base-Base interactions energy: -449.428 where: short stacking energy: -191.729 Base-Backbone interact. energy: -1.824 local terms energy: -183.353696 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -52.399 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: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -591.539355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.539355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.539355 (E_RNA) where: Base-Base interactions energy: -402.871 where: short stacking energy: -183.369 Base-Backbone interact. energy: -0.658 local terms energy: -188.009919 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -54.831 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: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -564.351200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.351200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.351200 (E_RNA) where: Base-Base interactions energy: -390.358 where: short stacking energy: -175.436 Base-Backbone interact. energy: -0.921 local terms energy: -173.072008 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -51.074 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: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -527.118600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.118600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.118600 (E_RNA) where: Base-Base interactions energy: -363.559 where: short stacking energy: -153.947 Base-Backbone interact. energy: -0.552 local terms energy: -163.007732 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -42.284 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: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -451.139452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.139452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.139452 (E_RNA) where: Base-Base interactions energy: -294.308 where: short stacking energy: -151.748 Base-Backbone interact. energy: 0.211 local terms energy: -157.042901 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -42.524 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: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -433.769558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.769558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.769558 (E_RNA) where: Base-Base interactions energy: -282.138 where: short stacking energy: -119.051 Base-Backbone interact. energy: -0.449 local terms energy: -151.182597 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -25.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -259.022866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.022866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.022866 (E_RNA) where: Base-Base interactions energy: -137.321 where: short stacking energy: -77.001 Base-Backbone interact. energy: -0.012 local terms energy: -121.689570 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -37.738 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -5.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -237.108490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.108490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.108490 (E_RNA) where: Base-Base interactions energy: -130.065 where: short stacking energy: -73.295 Base-Backbone interact. energy: 0.427 local terms energy: -107.470343 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -172.239154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.239154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.239154 (E_RNA) where: Base-Base interactions energy: -58.943 where: short stacking energy: -41.466 Base-Backbone interact. energy: -0.380 local terms energy: -112.916046 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -3.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -605.174451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.174451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.174451 (E_RNA) where: Base-Base interactions energy: -414.081 where: short stacking energy: -180.953 Base-Backbone interact. energy: -0.699 local terms energy: -190.394195 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -53.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -638.495197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.495197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.495197 (E_RNA) where: Base-Base interactions energy: -451.722 where: short stacking energy: -181.185 Base-Backbone interact. energy: -1.965 local terms energy: -184.807617 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -578.123033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.123033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.123033 (E_RNA) where: Base-Base interactions energy: -401.352 where: short stacking energy: -182.267 Base-Backbone interact. energy: 0.209 local terms energy: -176.980130 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -53.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -555.040860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.040860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.040860 (E_RNA) where: Base-Base interactions energy: -375.313 where: short stacking energy: -159.204 Base-Backbone interact. energy: -0.616 local terms energy: -179.112551 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -46.888 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: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -552.118324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.118324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.118324 (E_RNA) where: Base-Base interactions energy: -385.010 where: short stacking energy: -173.024 Base-Backbone interact. energy: -0.278 local terms energy: -166.830267 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -451.672773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.672773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.672773 (E_RNA) where: Base-Base interactions energy: -297.932 where: short stacking energy: -132.991 Base-Backbone interact. energy: -0.425 local terms energy: -153.315822 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -419.900431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.900431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.900431 (E_RNA) where: Base-Base interactions energy: -267.995 where: short stacking energy: -132.681 Base-Backbone interact. energy: -0.344 local terms energy: -151.560810 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -238.481080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.481080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.481080 (E_RNA) where: Base-Base interactions energy: -121.107 where: short stacking energy: -84.832 Base-Backbone interact. energy: -0.340 local terms energy: -117.033783 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -14.434 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: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -250.676546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.676546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.676546 (E_RNA) where: Base-Base interactions energy: -158.817 where: short stacking energy: -81.435 Base-Backbone interact. energy: 1.422 local terms energy: -93.281325 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -7.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -165.462920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.462920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.462920 (E_RNA) where: Base-Base interactions energy: -44.267 where: short stacking energy: -35.464 Base-Backbone interact. energy: -0.474 local terms energy: -120.721585 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -2.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -637.629327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.629327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.629327 (E_RNA) where: Base-Base interactions energy: -453.367 where: short stacking energy: -188.937 Base-Backbone interact. energy: -0.218 local terms energy: -184.044383 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -53.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -606.499699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.499699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.499699 (E_RNA) where: Base-Base interactions energy: -410.718 where: short stacking energy: -195.199 Base-Backbone interact. energy: -0.352 local terms energy: -195.429557 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -55.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -581.558388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.558388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.558388 (E_RNA) where: Base-Base interactions energy: -398.668 where: short stacking energy: -181.758 Base-Backbone interact. energy: -0.409 local terms energy: -182.480693 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -532.291355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.291355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.291355 (E_RNA) where: Base-Base interactions energy: -362.534 where: short stacking energy: -153.429 Base-Backbone interact. energy: -0.062 local terms energy: -169.695219 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -41.760 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: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -557.379889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.379889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.379889 (E_RNA) where: Base-Base interactions energy: -379.362 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.167 local terms energy: -177.851103 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -47.032 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: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -430.488191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.488191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.488191 (E_RNA) where: Base-Base interactions energy: -274.981 where: short stacking energy: -133.914 Base-Backbone interact. energy: -0.754 local terms energy: -154.752790 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -32.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -420.078943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.078943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.078943 (E_RNA) where: Base-Base interactions energy: -269.428 where: short stacking energy: -124.014 Base-Backbone interact. energy: -0.326 local terms energy: -150.324906 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -219.948647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.948647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.948647 (E_RNA) where: Base-Base interactions energy: -103.835 where: short stacking energy: -65.642 Base-Backbone interact. energy: -1.187 local terms energy: -114.926583 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -11.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -262.607041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.607041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.607041 (E_RNA) where: Base-Base interactions energy: -158.579 where: short stacking energy: -61.409 Base-Backbone interact. energy: 2.023 local terms energy: -106.050172 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -1.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -168.938277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.938277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.938277 (E_RNA) where: Base-Base interactions energy: -71.668 where: short stacking energy: -48.063 Base-Backbone interact. energy: -0.424 local terms energy: -96.846339 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -6.888 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: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -641.297947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.297947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.297947 (E_RNA) where: Base-Base interactions energy: -449.789 where: short stacking energy: -188.681 Base-Backbone interact. energy: -2.328 local terms energy: -189.180554 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -56.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -593.730300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.730300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.730300 (E_RNA) where: Base-Base interactions energy: -405.995 where: short stacking energy: -194.353 Base-Backbone interact. energy: -0.006 local terms energy: -187.729470 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -37.737 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -54.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -584.451162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.451162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.451162 (E_RNA) where: Base-Base interactions energy: -406.776 where: short stacking energy: -180.100 Base-Backbone interact. energy: -1.002 local terms energy: -176.672773 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -52.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -545.384895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.384895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.384895 (E_RNA) where: Base-Base interactions energy: -382.609 where: short stacking energy: -161.047 Base-Backbone interact. energy: 0.130 local terms energy: -162.906421 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -507.190270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.190270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.190270 (E_RNA) where: Base-Base interactions energy: -337.378 where: short stacking energy: -163.886 Base-Backbone interact. energy: -0.096 local terms energy: -169.715761 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -48.284 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: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -454.345488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.345488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.345488 (E_RNA) where: Base-Base interactions energy: -308.107 where: short stacking energy: -135.407 Base-Backbone interact. energy: -0.174 local terms energy: -146.064113 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -419.388109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.388109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.388109 (E_RNA) where: Base-Base interactions energy: -281.497 where: short stacking energy: -115.999 Base-Backbone interact. energy: -0.260 local terms energy: -137.630880 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -285.569010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.569010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.569010 (E_RNA) where: Base-Base interactions energy: -164.915 where: short stacking energy: -83.479 Base-Backbone interact. energy: -0.599 local terms energy: -120.054927 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -11.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -186.257528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.257528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.257528 (E_RNA) where: Base-Base interactions energy: -78.526 where: short stacking energy: -42.893 Base-Backbone interact. energy: -1.279 local terms energy: -106.453068 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: 4.105 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: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -164.310646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.310646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.310646 (E_RNA) where: Base-Base interactions energy: -61.658 where: short stacking energy: -53.886 Base-Backbone interact. energy: -0.323 local terms energy: -102.329054 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -2.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -637.257764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.257764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.257764 (E_RNA) where: Base-Base interactions energy: -461.232 where: short stacking energy: -180.758 Base-Backbone interact. energy: -0.228 local terms energy: -175.798623 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -21.398 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: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -588.471920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.471920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.471920 (E_RNA) where: Base-Base interactions energy: -403.555 where: short stacking energy: -183.715 Base-Backbone interact. energy: -1.206 local terms energy: -183.711616 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -28.572 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: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -591.600595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.600595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.600595 (E_RNA) where: Base-Base interactions energy: -405.218 where: short stacking energy: -179.015 Base-Backbone interact. energy: -0.160 local terms energy: -186.223321 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -55.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -543.854624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.854624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.854624 (E_RNA) where: Base-Base interactions energy: -377.466 where: short stacking energy: -163.688 Base-Backbone interact. energy: -0.932 local terms energy: -165.457085 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -41.283 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: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -511.316201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.316201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.316201 (E_RNA) where: Base-Base interactions energy: -339.811 where: short stacking energy: -159.455 Base-Backbone interact. energy: -0.004 local terms energy: -171.500868 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -471.904620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.904620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.904620 (E_RNA) where: Base-Base interactions energy: -323.454 where: short stacking energy: -130.561 Base-Backbone interact. energy: -1.140 local terms energy: -147.311243 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -26.819 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: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -421.706792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.706792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.706792 (E_RNA) where: Base-Base interactions energy: -289.932 where: short stacking energy: -133.207 Base-Backbone interact. energy: -0.327 local terms energy: -131.447776 where: bonds (distance) C4'-P energy: -11.008 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -34.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -300.408455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.408455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.408455 (E_RNA) where: Base-Base interactions energy: -175.056 where: short stacking energy: -92.144 Base-Backbone interact. energy: 1.361 local terms energy: -126.713057 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -13.128 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: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -196.205496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.205496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.205496 (E_RNA) where: Base-Base interactions energy: -106.138 where: short stacking energy: -62.275 Base-Backbone interact. energy: 1.188 local terms energy: -91.255589 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -4.115 tors. eta vs tors. theta energy: 1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -155.805269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.805269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.805269 (E_RNA) where: Base-Base interactions energy: -51.201 where: short stacking energy: -46.049 Base-Backbone interact. energy: 1.925 local terms energy: -106.529361 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -4.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -641.516373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.516373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.516373 (E_RNA) where: Base-Base interactions energy: -446.633 where: short stacking energy: -187.560 Base-Backbone interact. energy: -1.285 local terms energy: -193.598842 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -53.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -581.905887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.905887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.905887 (E_RNA) where: Base-Base interactions energy: -389.751 where: short stacking energy: -176.299 Base-Backbone interact. energy: -0.143 local terms energy: -192.011424 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -28.053 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: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -586.166068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.166068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.166068 (E_RNA) where: Base-Base interactions energy: -403.214 where: short stacking energy: -182.435 Base-Backbone interact. energy: -0.193 local terms energy: -182.759651 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -51.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -535.494169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.494169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.494169 (E_RNA) where: Base-Base interactions energy: -373.568 where: short stacking energy: -151.754 Base-Backbone interact. energy: -0.630 local terms energy: -161.296840 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -25.072 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: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -504.500679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.500679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.500679 (E_RNA) where: Base-Base interactions energy: -336.840 where: short stacking energy: -157.646 Base-Backbone interact. energy: -1.112 local terms energy: -166.549102 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -43.216 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: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -494.295125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.295125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.295125 (E_RNA) where: Base-Base interactions energy: -339.681 where: short stacking energy: -160.429 Base-Backbone interact. energy: -0.912 local terms energy: -153.701885 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -388.539657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.539657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.539657 (E_RNA) where: Base-Base interactions energy: -247.558 where: short stacking energy: -115.878 Base-Backbone interact. energy: -0.884 local terms energy: -140.097431 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -37.768 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -20.800 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: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -288.551982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.551982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.551982 (E_RNA) where: Base-Base interactions energy: -159.944 where: short stacking energy: -79.949 Base-Backbone interact. energy: -1.369 local terms energy: -127.239254 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -8.393 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: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -217.986001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.986001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.986001 (E_RNA) where: Base-Base interactions energy: -109.445 where: short stacking energy: -69.432 Base-Backbone interact. energy: -0.618 local terms energy: -107.923394 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -190.660624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.660624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.660624 (E_RNA) where: Base-Base interactions energy: -94.277 where: short stacking energy: -56.267 Base-Backbone interact. energy: 3.246 local terms energy: -99.630281 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -13.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -637.265833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.265833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.265833 (E_RNA) where: Base-Base interactions energy: -449.715 where: short stacking energy: -185.120 Base-Backbone interact. energy: -1.092 local terms energy: -186.458256 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -55.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -600.205956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.205956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.205956 (E_RNA) where: Base-Base interactions energy: -416.996 where: short stacking energy: -190.375 Base-Backbone interact. energy: -0.530 local terms energy: -182.679412 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -39.512 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -56.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -590.615963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.615963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.615963 (E_RNA) where: Base-Base interactions energy: -399.968 where: short stacking energy: -182.603 Base-Backbone interact. energy: -0.282 local terms energy: -190.365524 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -52.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -547.200121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.200121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.200121 (E_RNA) where: Base-Base interactions energy: -384.324 where: short stacking energy: -160.653 Base-Backbone interact. energy: -1.733 local terms energy: -161.143626 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -477.548835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.548835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.548835 (E_RNA) where: Base-Base interactions energy: -328.125 where: short stacking energy: -146.021 Base-Backbone interact. energy: 0.864 local terms energy: -150.287775 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -463.425266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.425266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.425266 (E_RNA) where: Base-Base interactions energy: -311.716 where: short stacking energy: -146.366 Base-Backbone interact. energy: -0.396 local terms energy: -151.312832 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -433.204174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.204174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.204174 (E_RNA) where: Base-Base interactions energy: -287.725 where: short stacking energy: -131.928 Base-Backbone interact. energy: -1.176 local terms energy: -144.303624 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -302.756509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.756509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.756509 (E_RNA) where: Base-Base interactions energy: -180.348 where: short stacking energy: -84.208 Base-Backbone interact. energy: 0.120 local terms energy: -122.528498 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -17.657 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: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -225.929495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.929495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.929495 (E_RNA) where: Base-Base interactions energy: -104.826 where: short stacking energy: -60.166 Base-Backbone interact. energy: -1.195 local terms energy: -119.909072 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -8.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -155.624601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.624601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.624601 (E_RNA) where: Base-Base interactions energy: -66.898 where: short stacking energy: -41.991 Base-Backbone interact. energy: -0.619 local terms energy: -88.107241 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: 12.708 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: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -651.031979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.031979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.031979 (E_RNA) where: Base-Base interactions energy: -464.127 where: short stacking energy: -194.959 Base-Backbone interact. energy: -0.943 local terms energy: -185.962058 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -53.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -599.567726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.567726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.567726 (E_RNA) where: Base-Base interactions energy: -415.883 where: short stacking energy: -192.796 Base-Backbone interact. energy: -0.230 local terms energy: -183.454899 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -53.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -576.665455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.665455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.665455 (E_RNA) where: Base-Base interactions energy: -399.603 where: short stacking energy: -181.444 Base-Backbone interact. energy: -0.139 local terms energy: -176.923239 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -54.076 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: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -534.988287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.988287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.988287 (E_RNA) where: Base-Base interactions energy: -379.957 where: short stacking energy: -157.725 Base-Backbone interact. energy: -0.019 local terms energy: -155.012723 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -43.985 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: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -495.805752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.805752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.805752 (E_RNA) where: Base-Base interactions energy: -334.428 where: short stacking energy: -146.536 Base-Backbone interact. energy: -0.616 local terms energy: -160.762201 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -470.729907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.729907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.729907 (E_RNA) where: Base-Base interactions energy: -319.415 where: short stacking energy: -139.122 Base-Backbone interact. energy: -0.267 local terms energy: -151.048341 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -31.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -405.537205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.537205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.537205 (E_RNA) where: Base-Base interactions energy: -269.164 where: short stacking energy: -124.828 Base-Backbone interact. energy: -0.806 local terms energy: -135.567165 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -19.591 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: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -300.793314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.793314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.793314 (E_RNA) where: Base-Base interactions energy: -175.157 where: short stacking energy: -100.896 Base-Backbone interact. energy: 0.215 local terms energy: -125.851218 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -18.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -229.709867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.709867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.709867 (E_RNA) where: Base-Base interactions energy: -129.751 where: short stacking energy: -73.719 Base-Backbone interact. energy: 0.883 local terms energy: -100.842385 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -6.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -183.912242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.912242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.912242 (E_RNA) where: Base-Base interactions energy: -92.103 where: short stacking energy: -53.095 Base-Backbone interact. energy: -1.600 local terms energy: -90.208778 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -0.697 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: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -641.779103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.779103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.779103 (E_RNA) where: Base-Base interactions energy: -458.262 where: short stacking energy: -193.231 Base-Backbone interact. energy: -1.664 local terms energy: -181.852720 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -56.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -592.872457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.872457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.872457 (E_RNA) where: Base-Base interactions energy: -403.923 where: short stacking energy: -174.136 Base-Backbone interact. energy: -0.052 local terms energy: -188.897479 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -575.228007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.228007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.228007 (E_RNA) where: Base-Base interactions energy: -398.004 where: short stacking energy: -181.508 Base-Backbone interact. energy: -0.118 local terms energy: -177.106745 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -54.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -558.663626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.663626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.663626 (E_RNA) where: Base-Base interactions energy: -382.809 where: short stacking energy: -159.792 Base-Backbone interact. energy: -1.378 local terms energy: -174.476190 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -27.151 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: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -483.023515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.023515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.023515 (E_RNA) where: Base-Base interactions energy: -329.858 where: short stacking energy: -142.371 Base-Backbone interact. energy: -0.523 local terms energy: -152.642953 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -37.105 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -485.980049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.980049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.980049 (E_RNA) where: Base-Base interactions energy: -332.763 where: short stacking energy: -138.432 Base-Backbone interact. energy: -1.107 local terms energy: -152.109937 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -424.654151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.654151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.654151 (E_RNA) where: Base-Base interactions energy: -297.737 where: short stacking energy: -133.195 Base-Backbone interact. energy: -1.871 local terms energy: -125.046752 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -34.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -300.835760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.835760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.835760 (E_RNA) where: Base-Base interactions energy: -162.606 where: short stacking energy: -79.363 Base-Backbone interact. energy: -0.336 local terms energy: -137.894303 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -35.438 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -13.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -240.077010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.077010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.077010 (E_RNA) where: Base-Base interactions energy: -110.752 where: short stacking energy: -57.487 Base-Backbone interact. energy: 0.149 local terms energy: -129.473976 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -11.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -157.429812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.429812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.429812 (E_RNA) where: Base-Base interactions energy: -53.908 where: short stacking energy: -43.063 Base-Backbone interact. energy: 0.157 local terms energy: -103.679145 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: 4.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -643.556434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.556434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.556434 (E_RNA) where: Base-Base interactions energy: -457.437 where: short stacking energy: -192.265 Base-Backbone interact. energy: -0.115 local terms energy: -186.004258 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -54.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -592.440565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.440565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.440565 (E_RNA) where: Base-Base interactions energy: -410.601 where: short stacking energy: -182.676 Base-Backbone interact. energy: -0.487 local terms energy: -181.352535 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -56.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -588.335715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.335715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.335715 (E_RNA) where: Base-Base interactions energy: -417.532 where: short stacking energy: -187.885 Base-Backbone interact. energy: -0.227 local terms energy: -170.575860 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -23.076 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: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -556.847305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.847305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.847305 (E_RNA) where: Base-Base interactions energy: -388.175 where: short stacking energy: -170.517 Base-Backbone interact. energy: -0.413 local terms energy: -168.259042 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -20.037 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: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -471.863631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.863631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.863631 (E_RNA) where: Base-Base interactions energy: -300.432 where: short stacking energy: -127.283 Base-Backbone interact. energy: -1.389 local terms energy: -170.042341 where: bonds (distance) C4'-P energy: -35.806 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -485.467816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.467816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.467816 (E_RNA) where: Base-Base interactions energy: -342.217 where: short stacking energy: -147.145 Base-Backbone interact. energy: -1.072 local terms energy: -142.179036 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -39.195 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: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -427.031111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.031111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.031111 (E_RNA) where: Base-Base interactions energy: -283.227 where: short stacking energy: -130.719 Base-Backbone interact. energy: 2.451 local terms energy: -146.254812 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -31.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -264.007305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.007305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.007305 (E_RNA) where: Base-Base interactions energy: -152.665 where: short stacking energy: -86.629 Base-Backbone interact. energy: -0.361 local terms energy: -110.980708 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -10.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -239.103212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.103212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.103212 (E_RNA) where: Base-Base interactions energy: -116.778 where: short stacking energy: -58.532 Base-Backbone interact. energy: 0.345 local terms energy: -122.670138 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -9.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -193.806461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.806461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.806461 (E_RNA) where: Base-Base interactions energy: -81.565 where: short stacking energy: -53.008 Base-Backbone interact. energy: -0.023 local terms energy: -112.218096 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: 1.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -640.226949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.226949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.226949 (E_RNA) where: Base-Base interactions energy: -452.972 where: short stacking energy: -185.034 Base-Backbone interact. energy: -1.480 local terms energy: -185.775500 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -55.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -607.897774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.897774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.897774 (E_RNA) where: Base-Base interactions energy: -413.635 where: short stacking energy: -181.601 Base-Backbone interact. energy: -0.411 local terms energy: -193.851482 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -56.455 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: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -568.518394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.518394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.518394 (E_RNA) where: Base-Base interactions energy: -385.810 where: short stacking energy: -171.727 Base-Backbone interact. energy: -0.662 local terms energy: -182.046007 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -44.765 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: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -565.402075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.402075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.402075 (E_RNA) where: Base-Base interactions energy: -382.930 where: short stacking energy: -170.022 Base-Backbone interact. energy: -0.593 local terms energy: -181.879299 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -501.895428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.895428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.895428 (E_RNA) where: Base-Base interactions energy: -337.726 where: short stacking energy: -152.102 Base-Backbone interact. energy: -0.542 local terms energy: -163.628119 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -43.483 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: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -469.069866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.069866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.069866 (E_RNA) where: Base-Base interactions energy: -311.638 where: short stacking energy: -149.879 Base-Backbone interact. energy: -0.419 local terms energy: -157.012594 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -429.405523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.405523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.405523 (E_RNA) where: Base-Base interactions energy: -279.414 where: short stacking energy: -137.915 Base-Backbone interact. energy: -0.292 local terms energy: -149.699667 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -30.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -283.516650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.516650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.516650 (E_RNA) where: Base-Base interactions energy: -172.263 where: short stacking energy: -76.827 Base-Backbone interact. energy: 0.254 local terms energy: -111.507587 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -4.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -237.114567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.114567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.114567 (E_RNA) where: Base-Base interactions energy: -119.353 where: short stacking energy: -69.588 Base-Backbone interact. energy: 2.582 local terms energy: -120.343258 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -10.596 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: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -242.142668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.142668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.142668 (E_RNA) where: Base-Base interactions energy: -140.635 where: short stacking energy: -81.498 Base-Backbone interact. energy: -1.539 local terms energy: -99.968244 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -11.948 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: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -644.492709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.492709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.492709 (E_RNA) where: Base-Base interactions energy: -456.124 where: short stacking energy: -192.801 Base-Backbone interact. energy: -1.053 local terms energy: -187.315268 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -605.955247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.955247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.955247 (E_RNA) where: Base-Base interactions energy: -414.070 where: short stacking energy: -190.640 Base-Backbone interact. energy: -0.071 local terms energy: -191.813805 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -55.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -565.345808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.345808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.345808 (E_RNA) where: Base-Base interactions energy: -389.050 where: short stacking energy: -158.590 Base-Backbone interact. energy: 0.742 local terms energy: -177.037527 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -27.770 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: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -591.528828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.528828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.528828 (E_RNA) where: Base-Base interactions energy: -406.851 where: short stacking energy: -182.258 Base-Backbone interact. energy: -0.424 local terms energy: -184.253778 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -55.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -512.647786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.647786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.647786 (E_RNA) where: Base-Base interactions energy: -353.297 where: short stacking energy: -154.211 Base-Backbone interact. energy: -0.595 local terms energy: -158.755441 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -474.144539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.144539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.144539 (E_RNA) where: Base-Base interactions energy: -317.538 where: short stacking energy: -135.464 Base-Backbone interact. energy: -1.108 local terms energy: -155.498728 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -34.158 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: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -398.899200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.899200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.899200 (E_RNA) where: Base-Base interactions energy: -259.743 where: short stacking energy: -133.051 Base-Backbone interact. energy: 0.488 local terms energy: -139.643879 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -27.362 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: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -271.592638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.592638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.592638 (E_RNA) where: Base-Base interactions energy: -140.497 where: short stacking energy: -71.237 Base-Backbone interact. energy: -0.474 local terms energy: -130.621628 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -11.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -273.061130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.061130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.061130 (E_RNA) where: Base-Base interactions energy: -155.943 where: short stacking energy: -96.958 Base-Backbone interact. energy: 1.018 local terms energy: -118.135581 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -247.178384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.178384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.178384 (E_RNA) where: Base-Base interactions energy: -128.084 where: short stacking energy: -66.199 Base-Backbone interact. energy: -0.091 local terms energy: -119.002529 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -6.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -652.006145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.006145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.006145 (E_RNA) where: Base-Base interactions energy: -450.407 where: short stacking energy: -188.300 Base-Backbone interact. energy: -1.398 local terms energy: -200.201041 where: bonds (distance) C4'-P energy: -37.843 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -32.167 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: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -607.534193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.534193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.534193 (E_RNA) where: Base-Base interactions energy: -418.858 where: short stacking energy: -193.434 Base-Backbone interact. energy: -1.078 local terms energy: -187.598218 where: bonds (distance) C4'-P energy: -34.614 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -52.710 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: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -570.628237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.628237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.628237 (E_RNA) where: Base-Base interactions energy: -397.331 where: short stacking energy: -173.298 Base-Backbone interact. energy: 0.253 local terms energy: -173.550446 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -578.431257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.431257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.431257 (E_RNA) where: Base-Base interactions energy: -402.232 where: short stacking energy: -165.500 Base-Backbone interact. energy: -1.208 local terms energy: -174.991523 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -515.083573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.083573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.083573 (E_RNA) where: Base-Base interactions energy: -332.567 where: short stacking energy: -150.065 Base-Backbone interact. energy: -0.076 local terms energy: -182.441020 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -29.696 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: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -485.822902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.822902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.822902 (E_RNA) where: Base-Base interactions energy: -335.664 where: short stacking energy: -145.020 Base-Backbone interact. energy: -0.243 local terms energy: -149.916112 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -413.016697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.016697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.016697 (E_RNA) where: Base-Base interactions energy: -269.485 where: short stacking energy: -135.050 Base-Backbone interact. energy: -0.172 local terms energy: -143.359172 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -32.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -321.282537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.282537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.282537 (E_RNA) where: Base-Base interactions energy: -193.400 where: short stacking energy: -93.083 Base-Backbone interact. energy: 2.706 local terms energy: -130.589281 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -15.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -231.496906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.496906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.496906 (E_RNA) where: Base-Base interactions energy: -147.229 where: short stacking energy: -61.368 Base-Backbone interact. energy: -1.396 local terms energy: -82.871498 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -4.173 tors. eta vs tors. theta energy: 0.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -249.930176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.930176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.930176 (E_RNA) where: Base-Base interactions energy: -142.507 where: short stacking energy: -74.872 Base-Backbone interact. energy: 2.812 local terms energy: -110.235204 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -10.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -650.041329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.041329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.041329 (E_RNA) where: Base-Base interactions energy: -455.221 where: short stacking energy: -188.152 Base-Backbone interact. energy: -1.188 local terms energy: -193.632557 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -52.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -606.793498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.793498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.793498 (E_RNA) where: Base-Base interactions energy: -421.198 where: short stacking energy: -187.539 Base-Backbone interact. energy: -0.015 local terms energy: -185.581074 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -54.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -563.495082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.495082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.495082 (E_RNA) where: Base-Base interactions energy: -386.267 where: short stacking energy: -174.172 Base-Backbone interact. energy: -0.041 local terms energy: -177.186234 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -521.208344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.208344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.208344 (E_RNA) where: Base-Base interactions energy: -351.336 where: short stacking energy: -155.533 Base-Backbone interact. energy: -0.392 local terms energy: -169.481041 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -556.367422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.367422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.367422 (E_RNA) where: Base-Base interactions energy: -387.914 where: short stacking energy: -173.393 Base-Backbone interact. energy: -0.106 local terms energy: -168.347580 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -55.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -440.508538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.508538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.508538 (E_RNA) where: Base-Base interactions energy: -287.011 where: short stacking energy: -129.335 Base-Backbone interact. energy: 0.695 local terms energy: -154.192114 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -31.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -459.836861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.836861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.836861 (E_RNA) where: Base-Base interactions energy: -330.311 where: short stacking energy: -128.633 Base-Backbone interact. energy: -0.609 local terms energy: -128.917105 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -321.430624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.430624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.430624 (E_RNA) where: Base-Base interactions energy: -190.845 where: short stacking energy: -91.832 Base-Backbone interact. energy: 2.130 local terms energy: -132.715594 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -21.692 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: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -238.373253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.373253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.373253 (E_RNA) where: Base-Base interactions energy: -120.212 where: short stacking energy: -63.818 Base-Backbone interact. energy: 0.553 local terms energy: -118.714877 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -7.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -192.242783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.242783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.242783 (E_RNA) where: Base-Base interactions energy: -95.781 where: short stacking energy: -49.111 Base-Backbone interact. energy: 0.349 local terms energy: -96.811139 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -7.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -633.193921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.193921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.193921 (E_RNA) where: Base-Base interactions energy: -452.098 where: short stacking energy: -185.523 Base-Backbone interact. energy: -2.293 local terms energy: -178.802425 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -23.498 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: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -598.571281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.571281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.571281 (E_RNA) where: Base-Base interactions energy: -414.214 where: short stacking energy: -180.909 Base-Backbone interact. energy: -0.587 local terms energy: -183.770862 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -54.382 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: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -558.510483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.510483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.510483 (E_RNA) where: Base-Base interactions energy: -390.165 where: short stacking energy: -169.101 Base-Backbone interact. energy: -0.358 local terms energy: -167.986587 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -514.804424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.804424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.804424 (E_RNA) where: Base-Base interactions energy: -348.729 where: short stacking energy: -150.115 Base-Backbone interact. energy: -0.525 local terms energy: -165.550416 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -544.818407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.818407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.818407 (E_RNA) where: Base-Base interactions energy: -377.295 where: short stacking energy: -162.344 Base-Backbone interact. energy: -0.054 local terms energy: -167.469568 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -19.994 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: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -461.226001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.226001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.226001 (E_RNA) where: Base-Base interactions energy: -305.500 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.512 local terms energy: -155.214379 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -41.499 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: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -492.136369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.136369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.136369 (E_RNA) where: Base-Base interactions energy: -353.300 where: short stacking energy: -136.395 Base-Backbone interact. energy: -0.438 local terms energy: -138.398380 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -316.882983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.882983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.882983 (E_RNA) where: Base-Base interactions energy: -172.315 where: short stacking energy: -91.364 Base-Backbone interact. energy: 0.721 local terms energy: -145.289017 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -12.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -207.749307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.749307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.749307 (E_RNA) where: Base-Base interactions energy: -95.296 where: short stacking energy: -83.840 Base-Backbone interact. energy: 0.657 local terms energy: -113.110349 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -19.080 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: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -234.842587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.842587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.842587 (E_RNA) where: Base-Base interactions energy: -124.230 where: short stacking energy: -73.748 Base-Backbone interact. energy: -0.514 local terms energy: -110.098138 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -7.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -650.590833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.590833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.590833 (E_RNA) where: Base-Base interactions energy: -461.663 where: short stacking energy: -185.694 Base-Backbone interact. energy: -0.739 local terms energy: -188.188966 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -586.179882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.179882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.179882 (E_RNA) where: Base-Base interactions energy: -399.576 where: short stacking energy: -177.488 Base-Backbone interact. energy: -0.313 local terms energy: -186.291574 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -543.947643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.947643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.947643 (E_RNA) where: Base-Base interactions energy: -373.441 where: short stacking energy: -167.185 Base-Backbone interact. energy: -0.488 local terms energy: -170.018130 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -579.335569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.335569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.335569 (E_RNA) where: Base-Base interactions energy: -406.183 where: short stacking energy: -174.848 Base-Backbone interact. energy: -0.404 local terms energy: -172.747864 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -510.450337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.450337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.450337 (E_RNA) where: Base-Base interactions energy: -361.144 where: short stacking energy: -158.797 Base-Backbone interact. energy: -0.071 local terms energy: -149.235301 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -41.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -500.023912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.023912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.023912 (E_RNA) where: Base-Base interactions energy: -356.662 where: short stacking energy: -144.691 Base-Backbone interact. energy: -0.011 local terms energy: -143.350306 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -31.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -410.017622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.017622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.017622 (E_RNA) where: Base-Base interactions energy: -268.252 where: short stacking energy: -120.209 Base-Backbone interact. energy: -0.720 local terms energy: -141.046165 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -305.125215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.125215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.125215 (E_RNA) where: Base-Base interactions energy: -180.644 where: short stacking energy: -65.027 Base-Backbone interact. energy: 1.261 local terms energy: -125.742602 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -11.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -174.523250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.523250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.523250 (E_RNA) where: Base-Base interactions energy: -73.270 where: short stacking energy: -61.399 Base-Backbone interact. energy: 0.854 local terms energy: -102.107176 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -3.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -250.392533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.392533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.392533 (E_RNA) where: Base-Base interactions energy: -138.623 where: short stacking energy: -73.742 Base-Backbone interact. energy: -0.643 local terms energy: -111.126612 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -8.517 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: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -638.469600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.469600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.469600 (E_RNA) where: Base-Base interactions energy: -458.869 where: short stacking energy: -190.893 Base-Backbone interact. energy: -1.351 local terms energy: -178.249633 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -52.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -607.040237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.040237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.040237 (E_RNA) where: Base-Base interactions energy: -410.809 where: short stacking energy: -177.050 Base-Backbone interact. energy: -1.447 local terms energy: -194.784905 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -577.559714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.559714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.559714 (E_RNA) where: Base-Base interactions energy: -401.615 where: short stacking energy: -171.880 Base-Backbone interact. energy: -0.331 local terms energy: -175.614237 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -50.761 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: 336 Temperature: 1.050000 Total energy: -548.767017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.767017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.767017 (E_RNA) where: Base-Base interactions energy: -375.159 where: short stacking energy: -156.244 Base-Backbone interact. energy: -0.618 local terms energy: -172.990699 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -42.510 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: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -541.906117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.906117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.906117 (E_RNA) where: Base-Base interactions energy: -376.672 where: short stacking energy: -159.357 Base-Backbone interact. energy: -0.447 local terms energy: -164.786813 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -17.761 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: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -508.521706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.521706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.521706 (E_RNA) where: Base-Base interactions energy: -358.706 where: short stacking energy: -155.449 Base-Backbone interact. energy: -2.329 local terms energy: -147.486231 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -407.167050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.167050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.167050 (E_RNA) where: Base-Base interactions energy: -271.310 where: short stacking energy: -125.668 Base-Backbone interact. energy: 0.849 local terms energy: -136.705470 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -29.153 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: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -252.792735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.792735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.792735 (E_RNA) where: Base-Base interactions energy: -138.082 where: short stacking energy: -82.570 Base-Backbone interact. energy: -0.957 local terms energy: -113.753895 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -13.329 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: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -246.371254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.371254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.371254 (E_RNA) where: Base-Base interactions energy: -133.167 where: short stacking energy: -75.106 Base-Backbone interact. energy: 6.830 local terms energy: -120.034146 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -15.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -185.093136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.093136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.093136 (E_RNA) where: Base-Base interactions energy: -85.849 where: short stacking energy: -61.951 Base-Backbone interact. energy: -0.463 local terms energy: -98.781251 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -6.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -640.591873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.591873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.591873 (E_RNA) where: Base-Base interactions energy: -451.281 where: short stacking energy: -192.261 Base-Backbone interact. energy: -2.359 local terms energy: -186.951768 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -55.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -586.466787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.466787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.466787 (E_RNA) where: Base-Base interactions energy: -396.674 where: short stacking energy: -185.610 Base-Backbone interact. energy: -0.478 local terms energy: -189.315285 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -27.595 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: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -598.700617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.700617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.700617 (E_RNA) where: Base-Base interactions energy: -402.192 where: short stacking energy: -175.185 Base-Backbone interact. energy: 0.215 local terms energy: -196.723348 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -53.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -548.041751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.041751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.041751 (E_RNA) where: Base-Base interactions energy: -376.718 where: short stacking energy: -178.399 Base-Backbone interact. energy: 1.291 local terms energy: -172.614705 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -525.700125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.700125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.700125 (E_RNA) where: Base-Base interactions energy: -367.147 where: short stacking energy: -149.084 Base-Backbone interact. energy: -0.209 local terms energy: -158.343848 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -501.829194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.829194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.829194 (E_RNA) where: Base-Base interactions energy: -343.292 where: short stacking energy: -148.754 Base-Backbone interact. energy: 0.103 local terms energy: -158.640952 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -429.541936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.541936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.541936 (E_RNA) where: Base-Base interactions energy: -291.051 where: short stacking energy: -148.044 Base-Backbone interact. energy: -0.285 local terms energy: -138.206430 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -23.868 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: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -252.407566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.407566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.407566 (E_RNA) where: Base-Base interactions energy: -147.681 where: short stacking energy: -85.315 Base-Backbone interact. energy: 0.600 local terms energy: -105.326631 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -9.732 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: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -247.988304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.988304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.988304 (E_RNA) where: Base-Base interactions energy: -132.091 where: short stacking energy: -84.111 Base-Backbone interact. energy: -0.497 local terms energy: -115.399688 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -14.598 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: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -155.775652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.775652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.775652 (E_RNA) where: Base-Base interactions energy: -57.147 where: short stacking energy: -41.726 Base-Backbone interact. energy: 0.229 local terms energy: -98.857451 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -0.508 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: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -643.633760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.633760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.633760 (E_RNA) where: Base-Base interactions energy: -459.082 where: short stacking energy: -198.603 Base-Backbone interact. energy: -2.291 local terms energy: -182.260757 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -53.998 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: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -603.031795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.031795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.031795 (E_RNA) where: Base-Base interactions energy: -421.013 where: short stacking energy: -180.453 Base-Backbone interact. energy: -0.030 local terms energy: -181.989155 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -592.652046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.652046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.652046 (E_RNA) where: Base-Base interactions energy: -413.720 where: short stacking energy: -191.264 Base-Backbone interact. energy: -0.003 local terms energy: -178.928786 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -549.793563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.793563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.793563 (E_RNA) where: Base-Base interactions energy: -377.200 where: short stacking energy: -172.532 Base-Backbone interact. energy: -0.648 local terms energy: -171.945692 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -517.867676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.867676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.867676 (E_RNA) where: Base-Base interactions energy: -359.945 where: short stacking energy: -145.290 Base-Backbone interact. energy: -0.327 local terms energy: -157.596132 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -515.607661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.607661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.607661 (E_RNA) where: Base-Base interactions energy: -355.371 where: short stacking energy: -157.648 Base-Backbone interact. energy: -1.186 local terms energy: -159.050715 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -405.880495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.880495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.880495 (E_RNA) where: Base-Base interactions energy: -256.603 where: short stacking energy: -130.829 Base-Backbone interact. energy: -0.511 local terms energy: -148.766841 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -26.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -268.752951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.752951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.752951 (E_RNA) where: Base-Base interactions energy: -143.389 where: short stacking energy: -81.838 Base-Backbone interact. energy: 1.990 local terms energy: -127.353687 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -7.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -171.273967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.273967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.273967 (E_RNA) where: Base-Base interactions energy: -71.012 where: short stacking energy: -55.613 Base-Backbone interact. energy: -1.069 local terms energy: -99.192890 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -246.608714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.608714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.608714 (E_RNA) where: Base-Base interactions energy: -138.517 where: short stacking energy: -73.626 Base-Backbone interact. energy: -1.112 local terms energy: -106.979224 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -15.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -642.137570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.137570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.137570 (E_RNA) where: Base-Base interactions energy: -449.568 where: short stacking energy: -187.102 Base-Backbone interact. energy: -1.460 local terms energy: -191.109704 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -56.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -598.580961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.580961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.580961 (E_RNA) where: Base-Base interactions energy: -411.823 where: short stacking energy: -186.264 Base-Backbone interact. energy: -0.186 local terms energy: -186.571852 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -57.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -581.670186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.670186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.670186 (E_RNA) where: Base-Base interactions energy: -398.164 where: short stacking energy: -183.584 Base-Backbone interact. energy: -1.315 local terms energy: -182.191748 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -33.374 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -54.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -559.378038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.378038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.378038 (E_RNA) where: Base-Base interactions energy: -391.467 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.149 local terms energy: -167.762320 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -494.879394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.879394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.879394 (E_RNA) where: Base-Base interactions energy: -335.716 where: short stacking energy: -145.020 Base-Backbone interact. energy: -0.146 local terms energy: -159.017070 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -22.964 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: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -464.731759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.731759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.731759 (E_RNA) where: Base-Base interactions energy: -316.354 where: short stacking energy: -142.075 Base-Backbone interact. energy: -0.210 local terms energy: -148.168205 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -29.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -396.886776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.886776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.886776 (E_RNA) where: Base-Base interactions energy: -264.200 where: short stacking energy: -123.714 Base-Backbone interact. energy: -0.174 local terms energy: -132.512682 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -267.277833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.277833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.277833 (E_RNA) where: Base-Base interactions energy: -153.714 where: short stacking energy: -75.253 Base-Backbone interact. energy: -0.279 local terms energy: -113.284853 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -15.264 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: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -215.293575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.293575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.293575 (E_RNA) where: Base-Base interactions energy: -118.971 where: short stacking energy: -68.970 Base-Backbone interact. energy: -0.787 local terms energy: -95.535469 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: 2.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -226.430054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.430054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.430054 (E_RNA) where: Base-Base interactions energy: -120.804 where: short stacking energy: -69.836 Base-Backbone interact. energy: -0.399 local terms energy: -105.226978 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -3.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -606.383841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.383841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.383841 (E_RNA) where: Base-Base interactions energy: -428.890 where: short stacking energy: -192.105 Base-Backbone interact. energy: -0.187 local terms energy: -177.306187 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -55.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -632.023615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.023615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.023615 (E_RNA) where: Base-Base interactions energy: -452.108 where: short stacking energy: -181.851 Base-Backbone interact. energy: -0.365 local terms energy: -179.551048 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -603.096966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.096966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.096966 (E_RNA) where: Base-Base interactions energy: -416.861 where: short stacking energy: -190.579 Base-Backbone interact. energy: 0.040 local terms energy: -186.275698 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -55.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -547.325645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.325645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.325645 (E_RNA) where: Base-Base interactions energy: -382.082 where: short stacking energy: -161.616 Base-Backbone interact. energy: -1.850 local terms energy: -163.394129 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -460.793712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.793712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.793712 (E_RNA) where: Base-Base interactions energy: -316.408 where: short stacking energy: -128.347 Base-Backbone interact. energy: -0.284 local terms energy: -144.101150 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -466.560931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.560931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.560931 (E_RNA) where: Base-Base interactions energy: -323.825 where: short stacking energy: -138.264 Base-Backbone interact. energy: -0.545 local terms energy: -142.191363 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -404.201333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.201333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.201333 (E_RNA) where: Base-Base interactions energy: -267.339 where: short stacking energy: -120.848 Base-Backbone interact. energy: -1.041 local terms energy: -135.821519 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -26.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -243.331075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.331075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.331075 (E_RNA) where: Base-Base interactions energy: -124.622 where: short stacking energy: -76.889 Base-Backbone interact. energy: -0.401 local terms energy: -118.308342 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -8.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -255.437937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.437937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.437937 (E_RNA) where: Base-Base interactions energy: -141.336 where: short stacking energy: -81.887 Base-Backbone interact. energy: 0.121 local terms energy: -114.223399 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -12.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -224.054029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.054029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.054029 (E_RNA) where: Base-Base interactions energy: -123.672 where: short stacking energy: -77.298 Base-Backbone interact. energy: -0.492 local terms energy: -99.890260 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -14.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -606.224126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.224126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.224126 (E_RNA) where: Base-Base interactions energy: -413.071 where: short stacking energy: -189.176 Base-Backbone interact. energy: -0.468 local terms energy: -192.684931 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -55.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -624.754341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.754341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.754341 (E_RNA) where: Base-Base interactions energy: -438.098 where: short stacking energy: -190.400 Base-Backbone interact. energy: -0.887 local terms energy: -185.769115 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -27.445 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: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -582.143175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.143175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.143175 (E_RNA) where: Base-Base interactions energy: -399.856 where: short stacking energy: -183.798 Base-Backbone interact. energy: -0.007 local terms energy: -182.279311 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -54.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -530.900868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.900868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.900868 (E_RNA) where: Base-Base interactions energy: -372.549 where: short stacking energy: -159.593 Base-Backbone interact. energy: 0.331 local terms energy: -158.683175 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -36.309 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -40.890 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: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -475.081179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.081179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.081179 (E_RNA) where: Base-Base interactions energy: -323.264 where: short stacking energy: -134.496 Base-Backbone interact. energy: 0.017 local terms energy: -151.834046 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -462.194814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.194814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.194814 (E_RNA) where: Base-Base interactions energy: -324.015 where: short stacking energy: -127.072 Base-Backbone interact. energy: 0.794 local terms energy: -138.973637 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -407.712134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.712134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.712134 (E_RNA) where: Base-Base interactions energy: -263.469 where: short stacking energy: -102.470 Base-Backbone interact. energy: -2.303 local terms energy: -141.940535 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -21.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -256.417976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.417976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.417976 (E_RNA) where: Base-Base interactions energy: -146.208 where: short stacking energy: -80.478 Base-Backbone interact. energy: -0.329 local terms energy: -109.881279 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -2.415 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: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -258.465561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.465561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.465561 (E_RNA) where: Base-Base interactions energy: -149.438 where: short stacking energy: -77.966 Base-Backbone interact. energy: -0.321 local terms energy: -108.706370 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -9.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -248.738688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.738688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.738688 (E_RNA) where: Base-Base interactions energy: -127.969 where: short stacking energy: -79.089 Base-Backbone interact. energy: -0.647 local terms energy: -120.122341 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -14.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -601.664535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.664535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.664535 (E_RNA) where: Base-Base interactions energy: -418.370 where: short stacking energy: -191.301 Base-Backbone interact. energy: -1.535 local terms energy: -181.759123 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -24.278 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: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -629.695938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.695938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.695938 (E_RNA) where: Base-Base interactions energy: -445.197 where: short stacking energy: -185.429 Base-Backbone interact. energy: -0.976 local terms energy: -183.523308 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -20.541 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: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -597.757248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.757248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.757248 (E_RNA) where: Base-Base interactions energy: -405.048 where: short stacking energy: -189.181 Base-Backbone interact. energy: -0.114 local terms energy: -192.595672 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -55.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -539.180515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.180515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.180515 (E_RNA) where: Base-Base interactions energy: -380.160 where: short stacking energy: -165.183 Base-Backbone interact. energy: -1.040 local terms energy: -157.980048 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -44.835 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: 342 Temperature: 1.100000 Total energy: -486.344170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.344170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.344170 (E_RNA) where: Base-Base interactions energy: -332.909 where: short stacking energy: -142.823 Base-Backbone interact. energy: -0.339 local terms energy: -153.095585 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -30.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -443.782459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.782459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.782459 (E_RNA) where: Base-Base interactions energy: -305.529 where: short stacking energy: -130.079 Base-Backbone interact. energy: 1.794 local terms energy: -140.047604 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -23.885 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: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -385.894698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.894698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.894698 (E_RNA) where: Base-Base interactions energy: -251.248 where: short stacking energy: -112.612 Base-Backbone interact. energy: 1.339 local terms energy: -135.985871 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -26.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -250.448237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.448237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.448237 (E_RNA) where: Base-Base interactions energy: -123.722 where: short stacking energy: -82.849 Base-Backbone interact. energy: -1.562 local terms energy: -125.164051 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -12.397 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: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -248.822688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.822688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.822688 (E_RNA) where: Base-Base interactions energy: -146.440 where: short stacking energy: -68.187 Base-Backbone interact. energy: -1.193 local terms energy: -101.189997 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: 3.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -246.951541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.951541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.951541 (E_RNA) where: Base-Base interactions energy: -142.401 where: short stacking energy: -66.720 Base-Backbone interact. energy: -1.396 local terms energy: -103.154562 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -0.981 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: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -615.653002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.653002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.653002 (E_RNA) where: Base-Base interactions energy: -425.259 where: short stacking energy: -189.956 Base-Backbone interact. energy: -0.452 local terms energy: -189.941300 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -36.326 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -58.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -609.402265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.402265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.402265 (E_RNA) where: Base-Base interactions energy: -422.431 where: short stacking energy: -193.729 Base-Backbone interact. energy: -0.212 local terms energy: -186.759051 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -55.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -615.721053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.721053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.721053 (E_RNA) where: Base-Base interactions energy: -436.809 where: short stacking energy: -190.127 Base-Backbone interact. energy: -0.973 local terms energy: -177.939058 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -51.669 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: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -530.577408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.577408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.577408 (E_RNA) where: Base-Base interactions energy: -356.723 where: short stacking energy: -152.515 Base-Backbone interact. energy: 1.716 local terms energy: -175.570239 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -542.466474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.466474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.466474 (E_RNA) where: Base-Base interactions energy: -378.699 where: short stacking energy: -160.720 Base-Backbone interact. energy: 0.071 local terms energy: -163.838036 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -44.770 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: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -467.947841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.947841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.947841 (E_RNA) where: Base-Base interactions energy: -322.794 where: short stacking energy: -148.700 Base-Backbone interact. energy: -0.294 local terms energy: -144.859592 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -413.467978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.467978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.467978 (E_RNA) where: Base-Base interactions energy: -268.781 where: short stacking energy: -134.833 Base-Backbone interact. energy: 0.156 local terms energy: -144.842615 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -29.727 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: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -247.077404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.077404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.077404 (E_RNA) where: Base-Base interactions energy: -132.645 where: short stacking energy: -86.186 Base-Backbone interact. energy: 0.431 local terms energy: -114.863592 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -17.405 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: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -249.719090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.719090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.719090 (E_RNA) where: Base-Base interactions energy: -143.777 where: short stacking energy: -95.790 Base-Backbone interact. energy: -0.532 local terms energy: -105.409904 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -14.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -226.606892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.606892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.606892 (E_RNA) where: Base-Base interactions energy: -127.107 where: short stacking energy: -63.423 Base-Backbone interact. energy: -0.921 local terms energy: -98.579434 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -7.491 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: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -613.970924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.970924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.970924 (E_RNA) where: Base-Base interactions energy: -420.213 where: short stacking energy: -188.256 Base-Backbone interact. energy: -0.010 local terms energy: -193.747354 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -57.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -607.479448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.479448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.479448 (E_RNA) where: Base-Base interactions energy: -410.882 where: short stacking energy: -184.008 Base-Backbone interact. energy: -0.791 local terms energy: -195.806718 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -55.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -608.443546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.443546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.443546 (E_RNA) where: Base-Base interactions energy: -429.023 where: short stacking energy: -186.316 Base-Backbone interact. energy: -0.345 local terms energy: -179.075475 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -38.489 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -53.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -521.226049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.226049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.226049 (E_RNA) where: Base-Base interactions energy: -360.020 where: short stacking energy: -145.750 Base-Backbone interact. energy: -0.752 local terms energy: -160.454106 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -40.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -540.181385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.181385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.181385 (E_RNA) where: Base-Base interactions energy: -375.330 where: short stacking energy: -158.746 Base-Backbone interact. energy: -0.837 local terms energy: -164.014136 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -38.796 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -448.824482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.824482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.824482 (E_RNA) where: Base-Base interactions energy: -296.264 where: short stacking energy: -142.184 Base-Backbone interact. energy: 0.414 local terms energy: -152.974378 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -31.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -422.222010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.222010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.222010 (E_RNA) where: Base-Base interactions energy: -290.786 where: short stacking energy: -126.135 Base-Backbone interact. energy: -0.573 local terms energy: -130.863368 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -31.716 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: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -258.746104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.746104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.746104 (E_RNA) where: Base-Base interactions energy: -137.799 where: short stacking energy: -85.152 Base-Backbone interact. energy: -2.381 local terms energy: -118.565707 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -8.349 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: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -235.512840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.512840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.512840 (E_RNA) where: Base-Base interactions energy: -122.329 where: short stacking energy: -72.538 Base-Backbone interact. energy: -0.270 local terms energy: -112.914035 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -8.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -223.711660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.711660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.711660 (E_RNA) where: Base-Base interactions energy: -117.146 where: short stacking energy: -63.204 Base-Backbone interact. energy: -0.061 local terms energy: -106.504602 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -4.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -613.067179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.067179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.067179 (E_RNA) where: Base-Base interactions energy: -422.812 where: short stacking energy: -192.746 Base-Backbone interact. energy: -1.127 local terms energy: -189.128818 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -57.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -626.763280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.763280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.763280 (E_RNA) where: Base-Base interactions energy: -438.015 where: short stacking energy: -189.084 Base-Backbone interact. energy: -0.952 local terms energy: -187.796348 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -52.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -595.275847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.275847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.275847 (E_RNA) where: Base-Base interactions energy: -421.457 where: short stacking energy: -190.087 Base-Backbone interact. energy: -0.912 local terms energy: -172.906470 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -56.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -543.796569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.796569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.796569 (E_RNA) where: Base-Base interactions energy: -382.296 where: short stacking energy: -159.883 Base-Backbone interact. energy: -0.826 local terms energy: -160.674162 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -489.520970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.520970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.520970 (E_RNA) where: Base-Base interactions energy: -336.644 where: short stacking energy: -138.962 Base-Backbone interact. energy: -1.271 local terms energy: -151.605218 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -20.639 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: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -428.778121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.778121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.778121 (E_RNA) where: Base-Base interactions energy: -279.894 where: short stacking energy: -134.190 Base-Backbone interact. energy: -0.165 local terms energy: -148.719005 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -30.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -399.720699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.720699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.720699 (E_RNA) where: Base-Base interactions energy: -255.891 where: short stacking energy: -110.717 Base-Backbone interact. energy: -0.630 local terms energy: -143.199835 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -24.425 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: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -239.254855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.254855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.254855 (E_RNA) where: Base-Base interactions energy: -128.155 where: short stacking energy: -73.682 Base-Backbone interact. energy: -0.150 local terms energy: -110.949801 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -6.002 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: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -242.980465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.980465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.980465 (E_RNA) where: Base-Base interactions energy: -133.445 where: short stacking energy: -65.782 Base-Backbone interact. energy: -0.462 local terms energy: -109.072896 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -7.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -230.671274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.671274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.671274 (E_RNA) where: Base-Base interactions energy: -132.440 where: short stacking energy: -78.725 Base-Backbone interact. energy: -0.536 local terms energy: -97.695455 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -9.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -631.741431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.741431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.741431 (E_RNA) where: Base-Base interactions energy: -446.667 where: short stacking energy: -182.695 Base-Backbone interact. energy: -0.770 local terms energy: -184.304778 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -53.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -610.558899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.558899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.558899 (E_RNA) where: Base-Base interactions energy: -417.211 where: short stacking energy: -191.825 Base-Backbone interact. energy: -0.636 local terms energy: -192.711122 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -57.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -586.936507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.936507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.936507 (E_RNA) where: Base-Base interactions energy: -406.799 where: short stacking energy: -186.338 Base-Backbone interact. energy: 0.106 local terms energy: -180.243493 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -27.173 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: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -540.835420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.835420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.835420 (E_RNA) where: Base-Base interactions energy: -374.631 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.428 local terms energy: -165.776112 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -527.262901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.262901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.262901 (E_RNA) where: Base-Base interactions energy: -370.721 where: short stacking energy: -148.734 Base-Backbone interact. energy: 0.570 local terms energy: -157.111726 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -33.834 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: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -447.401252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.401252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.401252 (E_RNA) where: Base-Base interactions energy: -303.756 where: short stacking energy: -135.936 Base-Backbone interact. energy: -0.673 local terms energy: -142.972144 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -394.645275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.645275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.645275 (E_RNA) where: Base-Base interactions energy: -258.339 where: short stacking energy: -111.284 Base-Backbone interact. energy: 0.903 local terms energy: -137.209685 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -23.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -249.437619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.437619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.437619 (E_RNA) where: Base-Base interactions energy: -118.542 where: short stacking energy: -74.667 Base-Backbone interact. energy: -1.846 local terms energy: -129.049598 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -35.975 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -11.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -240.248034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.248034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.248034 (E_RNA) where: Base-Base interactions energy: -137.916 where: short stacking energy: -81.111 Base-Backbone interact. energy: -0.826 local terms energy: -101.506107 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -10.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -227.452411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.452411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.452411 (E_RNA) where: Base-Base interactions energy: -123.687 where: short stacking energy: -64.039 Base-Backbone interact. energy: -0.054 local terms energy: -103.711357 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -4.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -636.393311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.393311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.393311 (E_RNA) where: Base-Base interactions energy: -439.479 where: short stacking energy: -190.399 Base-Backbone interact. energy: -1.842 local terms energy: -195.071993 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -56.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -595.871776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.871776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.871776 (E_RNA) where: Base-Base interactions energy: -410.832 where: short stacking energy: -192.032 Base-Backbone interact. energy: -0.017 local terms energy: -185.022459 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -55.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -591.111511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.111511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.111511 (E_RNA) where: Base-Base interactions energy: -412.943 where: short stacking energy: -192.492 Base-Backbone interact. energy: -0.034 local terms energy: -178.134253 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -59.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -554.978181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.978181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.978181 (E_RNA) where: Base-Base interactions energy: -381.631 where: short stacking energy: -154.428 Base-Backbone interact. energy: -1.591 local terms energy: -171.756448 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -484.862685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.862685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.862685 (E_RNA) where: Base-Base interactions energy: -334.191 where: short stacking energy: -133.669 Base-Backbone interact. energy: -1.961 local terms energy: -148.710181 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -23.981 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: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -440.018129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.018129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.018129 (E_RNA) where: Base-Base interactions energy: -294.922 where: short stacking energy: -132.036 Base-Backbone interact. energy: -0.619 local terms energy: -144.476659 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -27.363 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: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -416.085199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.085199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.085199 (E_RNA) where: Base-Base interactions energy: -271.537 where: short stacking energy: -131.935 Base-Backbone interact. energy: -1.279 local terms energy: -143.269824 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -322.302801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.302801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.302801 (E_RNA) where: Base-Base interactions energy: -206.801 where: short stacking energy: -85.677 Base-Backbone interact. energy: 0.571 local terms energy: -116.072541 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -4.782 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: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -295.004197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.004197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.004197 (E_RNA) where: Base-Base interactions energy: -165.369 where: short stacking energy: -87.757 Base-Backbone interact. energy: 1.656 local terms energy: -131.291908 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -18.144 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: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -219.298794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.298794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.298794 (E_RNA) where: Base-Base interactions energy: -118.172 where: short stacking energy: -62.116 Base-Backbone interact. energy: 1.993 local terms energy: -103.119993 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: 2.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -631.488579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.488579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.488579 (E_RNA) where: Base-Base interactions energy: -436.681 where: short stacking energy: -185.258 Base-Backbone interact. energy: -1.858 local terms energy: -192.949092 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -56.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -598.697394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.697394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.697394 (E_RNA) where: Base-Base interactions energy: -414.682 where: short stacking energy: -179.016 Base-Backbone interact. energy: -0.277 local terms energy: -183.738931 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -53.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -597.747209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.747209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.747209 (E_RNA) where: Base-Base interactions energy: -399.577 where: short stacking energy: -184.988 Base-Backbone interact. energy: -0.004 local terms energy: -198.165808 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -55.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -554.963224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.963224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.963224 (E_RNA) where: Base-Base interactions energy: -382.686 where: short stacking energy: -164.852 Base-Backbone interact. energy: -2.573 local terms energy: -169.703898 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -36.169 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -505.215049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.215049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.215049 (E_RNA) where: Base-Base interactions energy: -355.998 where: short stacking energy: -135.435 Base-Backbone interact. energy: -0.320 local terms energy: -148.897176 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -39.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -455.716372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.716372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.716372 (E_RNA) where: Base-Base interactions energy: -309.226 where: short stacking energy: -125.214 Base-Backbone interact. energy: 0.423 local terms energy: -146.913472 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -402.481756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.481756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.481756 (E_RNA) where: Base-Base interactions energy: -270.439 where: short stacking energy: -111.654 Base-Backbone interact. energy: -0.948 local terms energy: -131.093924 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -298.466078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.466078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.466078 (E_RNA) where: Base-Base interactions energy: -188.889 where: short stacking energy: -82.376 Base-Backbone interact. energy: -1.036 local terms energy: -108.540925 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -7.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -275.215630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.215630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.215630 (E_RNA) where: Base-Base interactions energy: -173.860 where: short stacking energy: -80.757 Base-Backbone interact. energy: -0.497 local terms energy: -100.858564 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -7.911 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: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -228.469517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.469517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.469517 (E_RNA) where: Base-Base interactions energy: -115.450 where: short stacking energy: -72.643 Base-Backbone interact. energy: 1.529 local terms energy: -114.549290 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -15.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -630.646498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.646498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.646498 (E_RNA) where: Base-Base interactions energy: -432.734 where: short stacking energy: -188.725 Base-Backbone interact. energy: 0.004 local terms energy: -197.916977 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -56.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -601.891025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.891025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.891025 (E_RNA) where: Base-Base interactions energy: -412.689 where: short stacking energy: -184.152 Base-Backbone interact. energy: -0.061 local terms energy: -189.141259 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -55.074 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: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -591.254448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.254448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.254448 (E_RNA) where: Base-Base interactions energy: -404.436 where: short stacking energy: -189.202 Base-Backbone interact. energy: -0.283 local terms energy: -186.534792 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -55.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -570.422094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.422094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.422094 (E_RNA) where: Base-Base interactions energy: -394.845 where: short stacking energy: -174.156 Base-Backbone interact. energy: -1.119 local terms energy: -174.458696 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -482.924964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.924964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.924964 (E_RNA) where: Base-Base interactions energy: -325.939 where: short stacking energy: -137.242 Base-Backbone interact. energy: 0.610 local terms energy: -157.595303 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -454.349389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.349389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.349389 (E_RNA) where: Base-Base interactions energy: -309.540 where: short stacking energy: -135.334 Base-Backbone interact. energy: -0.743 local terms energy: -144.066685 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -32.477 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: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -423.713141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.713141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.713141 (E_RNA) where: Base-Base interactions energy: -290.626 where: short stacking energy: -142.830 Base-Backbone interact. energy: 0.347 local terms energy: -133.434232 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -372.614373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.614373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.614373 (E_RNA) where: Base-Base interactions energy: -241.748 where: short stacking energy: -103.191 Base-Backbone interact. energy: -1.197 local terms energy: -129.670150 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -20.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -323.687622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.687622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.687622 (E_RNA) where: Base-Base interactions energy: -194.480 where: short stacking energy: -79.570 Base-Backbone interact. energy: -0.404 local terms energy: -128.802913 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -11.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -237.189036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.189036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.189036 (E_RNA) where: Base-Base interactions energy: -119.982 where: short stacking energy: -68.082 Base-Backbone interact. energy: 2.584 local terms energy: -119.791076 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -10.879 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: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -634.319724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.319724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.319724 (E_RNA) where: Base-Base interactions energy: -442.013 where: short stacking energy: -195.937 Base-Backbone interact. energy: -1.747 local terms energy: -190.559466 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -54.186 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: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -600.832457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.832457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.832457 (E_RNA) where: Base-Base interactions energy: -405.833 where: short stacking energy: -178.260 Base-Backbone interact. energy: -1.222 local terms energy: -193.777112 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -27.694 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: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -587.419180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.419180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.419180 (E_RNA) where: Base-Base interactions energy: -405.320 where: short stacking energy: -179.258 Base-Backbone interact. energy: -1.005 local terms energy: -181.094399 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -54.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -557.951500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.951500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.951500 (E_RNA) where: Base-Base interactions energy: -382.998 where: short stacking energy: -161.178 Base-Backbone interact. energy: 0.001 local terms energy: -174.955022 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -479.582640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.582640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.582640 (E_RNA) where: Base-Base interactions energy: -342.251 where: short stacking energy: -143.522 Base-Backbone interact. energy: -0.520 local terms energy: -136.810821 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -439.959647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.959647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.959647 (E_RNA) where: Base-Base interactions energy: -301.428 where: short stacking energy: -131.943 Base-Backbone interact. energy: -0.602 local terms energy: -137.929480 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -28.215 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: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -437.519615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.519615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.519615 (E_RNA) where: Base-Base interactions energy: -289.135 where: short stacking energy: -153.041 Base-Backbone interact. energy: -1.351 local terms energy: -147.034126 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -354.162207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.162207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.162207 (E_RNA) where: Base-Base interactions energy: -221.457 where: short stacking energy: -91.593 Base-Backbone interact. energy: -1.015 local terms energy: -131.690912 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -23.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -311.517133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.517133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.517133 (E_RNA) where: Base-Base interactions energy: -188.033 where: short stacking energy: -80.992 Base-Backbone interact. energy: 1.063 local terms energy: -124.547034 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -15.864 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: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -234.054831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.054831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.054831 (E_RNA) where: Base-Base interactions energy: -131.941 where: short stacking energy: -65.631 Base-Backbone interact. energy: 0.921 local terms energy: -103.034267 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -8.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -624.359539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.359539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.359539 (E_RNA) where: Base-Base interactions energy: -439.834 where: short stacking energy: -190.655 Base-Backbone interact. energy: 1.527 local terms energy: -186.052697 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -601.866691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.866691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.866691 (E_RNA) where: Base-Base interactions energy: -416.319 where: short stacking energy: -188.211 Base-Backbone interact. energy: -0.363 local terms energy: -185.185023 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -54.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -582.021770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.021770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.021770 (E_RNA) where: Base-Base interactions energy: -389.335 where: short stacking energy: -179.029 Base-Backbone interact. energy: -0.349 local terms energy: -192.337641 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -57.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -547.124428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.124428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.124428 (E_RNA) where: Base-Base interactions energy: -375.465 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.950 local terms energy: -170.709231 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -493.708000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.708000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.708000 (E_RNA) where: Base-Base interactions energy: -340.452 where: short stacking energy: -149.288 Base-Backbone interact. energy: -0.158 local terms energy: -153.097326 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -426.586269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.586269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.586269 (E_RNA) where: Base-Base interactions energy: -272.333 where: short stacking energy: -129.459 Base-Backbone interact. energy: -0.192 local terms energy: -154.061873 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -30.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -411.272030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.272030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.272030 (E_RNA) where: Base-Base interactions energy: -284.403 where: short stacking energy: -117.262 Base-Backbone interact. energy: -0.661 local terms energy: -126.208712 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -26.891 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: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -341.175902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.175902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.175902 (E_RNA) where: Base-Base interactions energy: -219.961 where: short stacking energy: -98.092 Base-Backbone interact. energy: -0.752 local terms energy: -120.462271 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -13.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -278.380589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.380589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.380589 (E_RNA) where: Base-Base interactions energy: -150.358 where: short stacking energy: -74.883 Base-Backbone interact. energy: 0.985 local terms energy: -129.007977 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -13.875 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: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -223.186614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.186614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.186614 (E_RNA) where: Base-Base interactions energy: -108.709 where: short stacking energy: -50.911 Base-Backbone interact. energy: 0.435 local terms energy: -114.912998 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -2.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -631.483436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.483436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.483436 (E_RNA) where: Base-Base interactions energy: -440.869 where: short stacking energy: -178.833 Base-Backbone interact. energy: -2.548 local terms energy: -188.066489 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -53.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -604.661607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.661607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.661607 (E_RNA) where: Base-Base interactions energy: -415.682 where: short stacking energy: -193.562 Base-Backbone interact. energy: -0.756 local terms energy: -188.223673 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -26.065 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: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -551.989890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.989890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.989890 (E_RNA) where: Base-Base interactions energy: -373.733 where: short stacking energy: -175.501 Base-Backbone interact. energy: -0.102 local terms energy: -178.155468 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -570.518171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.518171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.518171 (E_RNA) where: Base-Base interactions energy: -404.408 where: short stacking energy: -180.947 Base-Backbone interact. energy: -0.356 local terms energy: -165.754313 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -471.406340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.406340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.406340 (E_RNA) where: Base-Base interactions energy: -323.365 where: short stacking energy: -135.851 Base-Backbone interact. energy: 1.178 local terms energy: -149.219281 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -428.944670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.944670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.944670 (E_RNA) where: Base-Base interactions energy: -289.817 where: short stacking energy: -141.210 Base-Backbone interact. energy: -0.464 local terms energy: -138.663582 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -31.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -432.229399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.229399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.229399 (E_RNA) where: Base-Base interactions energy: -298.857 where: short stacking energy: -129.768 Base-Backbone interact. energy: -1.339 local terms energy: -132.033335 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -27.560 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: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -330.850285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.850285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.850285 (E_RNA) where: Base-Base interactions energy: -206.488 where: short stacking energy: -100.103 Base-Backbone interact. energy: 0.183 local terms energy: -124.545446 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -14.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -287.196288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.196288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.196288 (E_RNA) where: Base-Base interactions energy: -165.857 where: short stacking energy: -85.599 Base-Backbone interact. energy: 2.885 local terms energy: -124.224687 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -13.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -228.437894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.437894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.437894 (E_RNA) where: Base-Base interactions energy: -123.911 where: short stacking energy: -68.690 Base-Backbone interact. energy: -0.431 local terms energy: -104.095765 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -11.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -629.892631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.892631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.892631 (E_RNA) where: Base-Base interactions energy: -446.297 where: short stacking energy: -175.378 Base-Backbone interact. energy: -0.876 local terms energy: -182.719411 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -598.010709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.010709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.010709 (E_RNA) where: Base-Base interactions energy: -421.746 where: short stacking energy: -195.066 Base-Backbone interact. energy: -0.223 local terms energy: -176.041417 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -21.946 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: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -563.827630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.827630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.827630 (E_RNA) where: Base-Base interactions energy: -387.614 where: short stacking energy: -175.867 Base-Backbone interact. energy: 0.699 local terms energy: -176.912202 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -535.082809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.082809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.082809 (E_RNA) where: Base-Base interactions energy: -369.232 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.124 local terms energy: -165.727195 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -487.187758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.187758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.187758 (E_RNA) where: Base-Base interactions energy: -306.046 where: short stacking energy: -133.317 Base-Backbone interact. energy: -0.085 local terms energy: -181.057509 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -430.333175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.333175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.333175 (E_RNA) where: Base-Base interactions energy: -291.943 where: short stacking energy: -134.922 Base-Backbone interact. energy: -0.211 local terms energy: -138.179418 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -464.474558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.474558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.474558 (E_RNA) where: Base-Base interactions energy: -320.557 where: short stacking energy: -150.953 Base-Backbone interact. energy: 0.446 local terms energy: -144.363357 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -300.940008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.940008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.940008 (E_RNA) where: Base-Base interactions energy: -180.636 where: short stacking energy: -87.937 Base-Backbone interact. energy: -0.142 local terms energy: -120.161822 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -14.565 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: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -296.457712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.457712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.457712 (E_RNA) where: Base-Base interactions energy: -178.932 where: short stacking energy: -80.288 Base-Backbone interact. energy: -1.149 local terms energy: -116.376491 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -14.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -232.024829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.024829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.024829 (E_RNA) where: Base-Base interactions energy: -117.617 where: short stacking energy: -61.662 Base-Backbone interact. energy: -0.824 local terms energy: -113.584025 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -7.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -635.086069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.086069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.086069 (E_RNA) where: Base-Base interactions energy: -447.811 where: short stacking energy: -194.648 Base-Backbone interact. energy: -0.819 local terms energy: -186.456089 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -56.165 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: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -588.699075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.699075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.699075 (E_RNA) where: Base-Base interactions energy: -401.441 where: short stacking energy: -178.360 Base-Backbone interact. energy: -0.266 local terms energy: -186.991212 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -31.329 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: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -556.514644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.514644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.514644 (E_RNA) where: Base-Base interactions energy: -386.556 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.128 local terms energy: -169.830252 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -533.608510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.608510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.608510 (E_RNA) where: Base-Base interactions energy: -357.813 where: short stacking energy: -168.675 Base-Backbone interact. energy: -0.703 local terms energy: -175.092679 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -28.412 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: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -490.405534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.405534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.405534 (E_RNA) where: Base-Base interactions energy: -343.033 where: short stacking energy: -150.558 Base-Backbone interact. energy: -1.586 local terms energy: -145.786215 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -435.151409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.151409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.151409 (E_RNA) where: Base-Base interactions energy: -301.790 where: short stacking energy: -125.262 Base-Backbone interact. energy: 2.220 local terms energy: -135.581676 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -21.784 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: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -444.586811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.586811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.586811 (E_RNA) where: Base-Base interactions energy: -297.984 where: short stacking energy: -128.972 Base-Backbone interact. energy: -0.401 local terms energy: -146.201927 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -25.987 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: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -267.036106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.036106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.036106 (E_RNA) where: Base-Base interactions energy: -158.605 where: short stacking energy: -69.843 Base-Backbone interact. energy: 0.290 local terms energy: -108.721046 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -11.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -325.133073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.133073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.133073 (E_RNA) where: Base-Base interactions energy: -208.919 where: short stacking energy: -76.184 Base-Backbone interact. energy: -0.949 local terms energy: -115.265545 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -15.021 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: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -214.124152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.124152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.124152 (E_RNA) where: Base-Base interactions energy: -116.181 where: short stacking energy: -64.279 Base-Backbone interact. energy: -0.468 local terms energy: -97.475343 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -5.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -625.197695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.197695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.197695 (E_RNA) where: Base-Base interactions energy: -440.656 where: short stacking energy: -190.100 Base-Backbone interact. energy: -1.112 local terms energy: -183.429463 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -50.990 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: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -605.398527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.398527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.398527 (E_RNA) where: Base-Base interactions energy: -418.798 where: short stacking energy: -185.722 Base-Backbone interact. energy: 0.032 local terms energy: -186.631573 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -35.196 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -56.113 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: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -566.875028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.875028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.875028 (E_RNA) where: Base-Base interactions energy: -396.512 where: short stacking energy: -174.658 Base-Backbone interact. energy: -0.878 local terms energy: -169.484455 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -24.812 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: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -535.961575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.961575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.961575 (E_RNA) where: Base-Base interactions energy: -362.088 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.345 local terms energy: -173.528893 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -38.364 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -514.130367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.130367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.130367 (E_RNA) where: Base-Base interactions energy: -353.445 where: short stacking energy: -155.123 Base-Backbone interact. energy: -0.401 local terms energy: -160.284462 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -42.933 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: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -454.773430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.773430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.773430 (E_RNA) where: Base-Base interactions energy: -297.666 where: short stacking energy: -132.538 Base-Backbone interact. energy: -1.276 local terms energy: -155.831691 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -434.884998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.884998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.884998 (E_RNA) where: Base-Base interactions energy: -298.859 where: short stacking energy: -119.886 Base-Backbone interact. energy: 0.305 local terms energy: -136.330097 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -24.021 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: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -343.348538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.348538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.348538 (E_RNA) where: Base-Base interactions energy: -197.514 where: short stacking energy: -82.023 Base-Backbone interact. energy: -1.010 local terms energy: -144.825090 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -38.059 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -24.556 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: 8 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -278.661652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.661652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.661652 (E_RNA) where: Base-Base interactions energy: -152.916 where: short stacking energy: -78.220 Base-Backbone interact. energy: 0.298 local terms energy: -126.043193 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -14.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -228.580202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.580202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.580202 (E_RNA) where: Base-Base interactions energy: -112.079 where: short stacking energy: -69.946 Base-Backbone interact. energy: -0.756 local terms energy: -115.745227 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -9.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -607.493309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.493309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.493309 (E_RNA) where: Base-Base interactions energy: -414.987 where: short stacking energy: -183.427 Base-Backbone interact. energy: 0.449 local terms energy: -192.955322 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -616.381742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.381742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.381742 (E_RNA) where: Base-Base interactions energy: -432.917 where: short stacking energy: -176.385 Base-Backbone interact. energy: -0.085 local terms energy: -183.379875 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -567.644333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.644333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.644333 (E_RNA) where: Base-Base interactions energy: -400.310 where: short stacking energy: -183.527 Base-Backbone interact. energy: 0.363 local terms energy: -167.696628 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -558.529847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.529847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.529847 (E_RNA) where: Base-Base interactions energy: -377.589 where: short stacking energy: -168.340 Base-Backbone interact. energy: -0.940 local terms energy: -180.001066 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -26.306 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: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -493.242372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.242372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.242372 (E_RNA) where: Base-Base interactions energy: -339.782 where: short stacking energy: -153.654 Base-Backbone interact. energy: -1.736 local terms energy: -151.724858 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -36.490 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -431.044554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.044554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.044554 (E_RNA) where: Base-Base interactions energy: -289.324 where: short stacking energy: -130.378 Base-Backbone interact. energy: -0.612 local terms energy: -141.108869 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -481.123325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.123325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.123325 (E_RNA) where: Base-Base interactions energy: -325.196 where: short stacking energy: -135.641 Base-Backbone interact. energy: 0.763 local terms energy: -156.690647 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -338.304558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.304558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.304558 (E_RNA) where: Base-Base interactions energy: -199.976 where: short stacking energy: -88.819 Base-Backbone interact. energy: -0.779 local terms energy: -137.549350 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -19.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -266.481101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.481101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.481101 (E_RNA) where: Base-Base interactions energy: -159.710 where: short stacking energy: -73.262 Base-Backbone interact. energy: 1.533 local terms energy: -108.303837 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -7.179 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: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -232.930185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.930185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.930185 (E_RNA) where: Base-Base interactions energy: -118.190 where: short stacking energy: -74.494 Base-Backbone interact. energy: 1.788 local terms energy: -116.528226 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -10.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -617.622696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.622696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.622696 (E_RNA) where: Base-Base interactions energy: -423.755 where: short stacking energy: -190.684 Base-Backbone interact. energy: -0.561 local terms energy: -193.307620 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -55.609 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: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -618.356282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.356282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.356282 (E_RNA) where: Base-Base interactions energy: -439.443 where: short stacking energy: -185.735 Base-Backbone interact. energy: -0.769 local terms energy: -178.143543 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -560.590717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.590717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.590717 (E_RNA) where: Base-Base interactions energy: -372.668 where: short stacking energy: -171.432 Base-Backbone interact. energy: -0.428 local terms energy: -187.494739 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -30.690 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: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -539.854235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.854235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.854235 (E_RNA) where: Base-Base interactions energy: -368.810 where: short stacking energy: -157.076 Base-Backbone interact. energy: -1.214 local terms energy: -169.829491 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -470.462315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.462315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.462315 (E_RNA) where: Base-Base interactions energy: -317.743 where: short stacking energy: -141.651 Base-Backbone interact. energy: -0.113 local terms energy: -152.607093 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -503.958428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.958428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.958428 (E_RNA) where: Base-Base interactions energy: -345.126 where: short stacking energy: -158.137 Base-Backbone interact. energy: 1.156 local terms energy: -159.987886 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -43.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -449.547788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.547788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.547788 (E_RNA) where: Base-Base interactions energy: -305.919 where: short stacking energy: -141.671 Base-Backbone interact. energy: 0.686 local terms energy: -144.315362 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -35.121 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: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -297.965955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.965955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.965955 (E_RNA) where: Base-Base interactions energy: -161.724 where: short stacking energy: -86.459 Base-Backbone interact. energy: 1.058 local terms energy: -137.299648 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -13.864 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: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -340.448291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.448291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.448291 (E_RNA) where: Base-Base interactions energy: -212.688 where: short stacking energy: -88.941 Base-Backbone interact. energy: 0.958 local terms energy: -128.718216 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -16.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -255.561293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.561293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.561293 (E_RNA) where: Base-Base interactions energy: -166.195 where: short stacking energy: -79.191 Base-Backbone interact. energy: 3.959 local terms energy: -93.324647 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -3.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -609.630242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.630242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.630242 (E_RNA) where: Base-Base interactions energy: -422.570 where: short stacking energy: -198.880 Base-Backbone interact. energy: -0.033 local terms energy: -187.026782 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -55.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -620.108734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.108734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.108734 (E_RNA) where: Base-Base interactions energy: -427.700 where: short stacking energy: -178.522 Base-Backbone interact. energy: 0.448 local terms energy: -192.856694 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -53.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -559.640807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.640807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.640807 (E_RNA) where: Base-Base interactions energy: -399.380 where: short stacking energy: -169.741 Base-Backbone interact. energy: -0.156 local terms energy: -160.104629 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -558.246978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.246978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.246978 (E_RNA) where: Base-Base interactions energy: -388.028 where: short stacking energy: -175.076 Base-Backbone interact. energy: -0.925 local terms energy: -169.293763 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -35.369 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -18.986 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: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -491.369102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.369102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.369102 (E_RNA) where: Base-Base interactions energy: -333.416 where: short stacking energy: -143.996 Base-Backbone interact. energy: -1.306 local terms energy: -156.646444 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -487.694723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.694723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.694723 (E_RNA) where: Base-Base interactions energy: -329.924 where: short stacking energy: -142.451 Base-Backbone interact. energy: 5.330 local terms energy: -163.100676 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -452.479736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.479736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.479736 (E_RNA) where: Base-Base interactions energy: -290.027 where: short stacking energy: -128.319 Base-Backbone interact. energy: 0.692 local terms energy: -163.144418 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -28.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -294.660263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.660263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.660263 (E_RNA) where: Base-Base interactions energy: -174.054 where: short stacking energy: -95.652 Base-Backbone interact. energy: -1.086 local terms energy: -119.520340 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -18.320 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: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -327.138182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.138182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.138182 (E_RNA) where: Base-Base interactions energy: -206.039 where: short stacking energy: -102.314 Base-Backbone interact. energy: -0.676 local terms energy: -120.423149 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -24.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -242.922441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.922441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.922441 (E_RNA) where: Base-Base interactions energy: -129.355 where: short stacking energy: -75.360 Base-Backbone interact. energy: 0.971 local terms energy: -114.538395 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -19.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -602.553705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.553705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.553705 (E_RNA) where: Base-Base interactions energy: -410.484 where: short stacking energy: -182.460 Base-Backbone interact. energy: -0.047 local terms energy: -192.022085 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -53.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -601.973313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.973313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.973313 (E_RNA) where: Base-Base interactions energy: -421.575 where: short stacking energy: -178.368 Base-Backbone interact. energy: -0.463 local terms energy: -179.935322 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -558.312774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.312774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.312774 (E_RNA) where: Base-Base interactions energy: -389.006 where: short stacking energy: -171.328 Base-Backbone interact. energy: -0.497 local terms energy: -168.810382 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -42.367 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: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -558.285289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.285289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.285289 (E_RNA) where: Base-Base interactions energy: -386.840 where: short stacking energy: -165.865 Base-Backbone interact. energy: -0.328 local terms energy: -171.117276 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -20.020 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: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -481.796820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.796820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.796820 (E_RNA) where: Base-Base interactions energy: -327.395 where: short stacking energy: -143.309 Base-Backbone interact. energy: -0.946 local terms energy: -153.455470 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -495.145050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.145050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.145050 (E_RNA) where: Base-Base interactions energy: -348.439 where: short stacking energy: -143.607 Base-Backbone interact. energy: -0.065 local terms energy: -146.641540 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -398.286091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.286091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.286091 (E_RNA) where: Base-Base interactions energy: -253.896 where: short stacking energy: -115.110 Base-Backbone interact. energy: -0.220 local terms energy: -144.170182 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -23.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -370.413044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.413044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.413044 (E_RNA) where: Base-Base interactions energy: -224.493 where: short stacking energy: -109.689 Base-Backbone interact. energy: -0.420 local terms energy: -145.499301 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -28.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -263.354440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.354440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.354440 (E_RNA) where: Base-Base interactions energy: -142.208 where: short stacking energy: -67.066 Base-Backbone interact. energy: -0.042 local terms energy: -121.104897 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -10.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -233.886267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.886267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.886267 (E_RNA) where: Base-Base interactions energy: -109.483 where: short stacking energy: -69.080 Base-Backbone interact. energy: -0.748 local terms energy: -123.655866 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -19.980 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: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -626.691858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.691858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.691858 (E_RNA) where: Base-Base interactions energy: -445.050 where: short stacking energy: -188.951 Base-Backbone interact. energy: -1.297 local terms energy: -180.344078 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -34.340 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -51.187 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: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -592.202022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.202022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.202022 (E_RNA) where: Base-Base interactions energy: -405.239 where: short stacking energy: -176.383 Base-Backbone interact. energy: -0.013 local terms energy: -186.950356 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -37.082 flat angles C4'-P-C4' energy: -38.091 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -54.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -591.215352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.215352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.215352 (E_RNA) where: Base-Base interactions energy: -408.528 where: short stacking energy: -183.130 Base-Backbone interact. energy: -0.504 local terms energy: -182.183731 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -49.980 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: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -566.918830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.918830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.918830 (E_RNA) where: Base-Base interactions energy: -390.367 where: short stacking energy: -172.637 Base-Backbone interact. energy: -0.834 local terms energy: -175.717819 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -490.037712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.037712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.037712 (E_RNA) where: Base-Base interactions energy: -348.031 where: short stacking energy: -137.571 Base-Backbone interact. energy: -0.382 local terms energy: -141.625137 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -20.381 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: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -477.537324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.537324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.537324 (E_RNA) where: Base-Base interactions energy: -323.809 where: short stacking energy: -154.070 Base-Backbone interact. energy: -0.904 local terms energy: -152.824410 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -35.963 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: 360 Temperature: 1.200000 Total energy: -386.291537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.291537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.291537 (E_RNA) where: Base-Base interactions energy: -253.024 where: short stacking energy: -113.881 Base-Backbone interact. energy: -0.791 local terms energy: -132.476313 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -349.159300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.159300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.159300 (E_RNA) where: Base-Base interactions energy: -217.289 where: short stacking energy: -106.848 Base-Backbone interact. energy: -0.709 local terms energy: -131.160579 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -19.234 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: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -287.790747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.790747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.790747 (E_RNA) where: Base-Base interactions energy: -169.536 where: short stacking energy: -96.813 Base-Backbone interact. energy: 1.415 local terms energy: -119.669795 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -258.271669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.271669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.271669 (E_RNA) where: Base-Base interactions energy: -137.192 where: short stacking energy: -73.617 Base-Backbone interact. energy: -0.717 local terms energy: -120.362908 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -11.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -631.880931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.880931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.880931 (E_RNA) where: Base-Base interactions energy: -440.066 where: short stacking energy: -194.902 Base-Backbone interact. energy: -0.429 local terms energy: -191.386581 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -56.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -598.267755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.267755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.267755 (E_RNA) where: Base-Base interactions energy: -401.947 where: short stacking energy: -182.069 Base-Backbone interact. energy: -0.222 local terms energy: -196.099062 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -53.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -568.741705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.741705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.741705 (E_RNA) where: Base-Base interactions energy: -388.474 where: short stacking energy: -174.115 Base-Backbone interact. energy: -1.637 local terms energy: -178.630653 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -552.235409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.235409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.235409 (E_RNA) where: Base-Base interactions energy: -383.461 where: short stacking energy: -152.159 Base-Backbone interact. energy: -0.781 local terms energy: -167.993358 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -467.623865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.623865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.623865 (E_RNA) where: Base-Base interactions energy: -330.782 where: short stacking energy: -128.854 Base-Backbone interact. energy: -0.413 local terms energy: -136.429104 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -24.667 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: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -451.767148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.767148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.767148 (E_RNA) where: Base-Base interactions energy: -319.130 where: short stacking energy: -146.543 Base-Backbone interact. energy: -0.381 local terms energy: -132.256582 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -29.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -442.708818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.708818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.708818 (E_RNA) where: Base-Base interactions energy: -286.500 where: short stacking energy: -127.464 Base-Backbone interact. energy: -0.736 local terms energy: -155.472737 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -31.459 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: 361 Temperature: 1.250000 Total energy: -364.663241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.663241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.663241 (E_RNA) where: Base-Base interactions energy: -250.618 where: short stacking energy: -99.114 Base-Backbone interact. energy: -0.536 local terms energy: -113.509584 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -22.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -259.505388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.505388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.505388 (E_RNA) where: Base-Base interactions energy: -157.275 where: short stacking energy: -83.643 Base-Backbone interact. energy: -1.675 local terms energy: -100.554964 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -299.864069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.864069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.864069 (E_RNA) where: Base-Base interactions energy: -187.823 where: short stacking energy: -93.311 Base-Backbone interact. energy: -0.002 local terms energy: -112.038600 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -8.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -625.349338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.349338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.349338 (E_RNA) where: Base-Base interactions energy: -438.397 where: short stacking energy: -183.758 Base-Backbone interact. energy: 0.969 local terms energy: -187.921461 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -53.939 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: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -608.340823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.340823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.340823 (E_RNA) where: Base-Base interactions energy: -423.672 where: short stacking energy: -193.534 Base-Backbone interact. energy: -0.304 local terms energy: -184.364265 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -39.598 flat angles P-C4'-P energy: -19.302 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: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -581.517626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.517626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.517626 (E_RNA) where: Base-Base interactions energy: -404.010 where: short stacking energy: -179.104 Base-Backbone interact. energy: -0.682 local terms energy: -176.825310 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -53.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -551.933950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.933950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.933950 (E_RNA) where: Base-Base interactions energy: -390.024 where: short stacking energy: -171.198 Base-Backbone interact. energy: -2.585 local terms energy: -159.324409 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -22.637 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: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -470.225314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.225314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.225314 (E_RNA) where: Base-Base interactions energy: -310.528 where: short stacking energy: -140.104 Base-Backbone interact. energy: -0.441 local terms energy: -159.256322 where: bonds (distance) C4'-P energy: -34.787 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -31.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -446.210800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.210800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.210800 (E_RNA) where: Base-Base interactions energy: -301.982 where: short stacking energy: -136.724 Base-Backbone interact. energy: -1.034 local terms energy: -143.194600 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -29.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -439.111873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.111873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.111873 (E_RNA) where: Base-Base interactions energy: -303.960 where: short stacking energy: -119.494 Base-Backbone interact. energy: 1.476 local terms energy: -136.627821 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -351.412558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.412558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.412558 (E_RNA) where: Base-Base interactions energy: -227.809 where: short stacking energy: -107.562 Base-Backbone interact. energy: -0.865 local terms energy: -122.738779 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -20.997 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: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -314.676218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.676218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.676218 (E_RNA) where: Base-Base interactions energy: -200.383 where: short stacking energy: -90.918 Base-Backbone interact. energy: -0.149 local terms energy: -114.143845 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -5.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -169.900715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.900715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.900715 (E_RNA) where: Base-Base interactions energy: -77.095 where: short stacking energy: -46.736 Base-Backbone interact. energy: 0.027 local terms energy: -92.832246 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -6.431 tors. eta vs tors. theta energy: 2.158 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: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -632.561293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.561293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.561293 (E_RNA) where: Base-Base interactions energy: -444.343 where: short stacking energy: -187.900 Base-Backbone interact. energy: -1.879 local terms energy: -186.338476 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -56.013 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: 363 Temperature: 0.950000 Total energy: -599.681249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.681249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.681249 (E_RNA) where: Base-Base interactions energy: -420.611 where: short stacking energy: -191.189 Base-Backbone interact. energy: -0.007 local terms energy: -179.063624 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -53.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -601.061060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.061060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.061060 (E_RNA) where: Base-Base interactions energy: -407.559 where: short stacking energy: -181.624 Base-Backbone interact. energy: -0.020 local terms energy: -193.481267 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -54.631 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: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -479.688158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.688158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.688158 (E_RNA) where: Base-Base interactions energy: -333.346 where: short stacking energy: -153.303 Base-Backbone interact. energy: -0.301 local terms energy: -146.041353 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -538.706683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.706683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.706683 (E_RNA) where: Base-Base interactions energy: -371.950 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.086 local terms energy: -166.670630 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -451.074523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.074523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.074523 (E_RNA) where: Base-Base interactions energy: -297.622 where: short stacking energy: -130.772 Base-Backbone interact. energy: -0.289 local terms energy: -153.163325 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -32.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -433.197037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.197037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.197037 (E_RNA) where: Base-Base interactions energy: -289.400 where: short stacking energy: -122.182 Base-Backbone interact. energy: -0.439 local terms energy: -143.357830 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -383.136728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.136728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.136728 (E_RNA) where: Base-Base interactions energy: -238.460 where: short stacking energy: -109.921 Base-Backbone interact. energy: 1.218 local terms energy: -145.894062 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -308.151319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.151319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.151319 (E_RNA) where: Base-Base interactions energy: -192.916 where: short stacking energy: -98.770 Base-Backbone interact. energy: -1.201 local terms energy: -114.033755 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -15.401 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: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -202.004224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.004224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.004224 (E_RNA) where: Base-Base interactions energy: -103.710 where: short stacking energy: -64.542 Base-Backbone interact. energy: 0.413 local terms energy: -98.706694 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: 2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -613.338454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.338454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.338454 (E_RNA) where: Base-Base interactions energy: -422.738 where: short stacking energy: -187.826 Base-Backbone interact. energy: -0.090 local terms energy: -190.510667 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -51.066 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: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -607.254745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.254745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.254745 (E_RNA) where: Base-Base interactions energy: -424.203 where: short stacking energy: -183.540 Base-Backbone interact. energy: -2.199 local terms energy: -180.853114 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -594.428430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.428430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.428430 (E_RNA) where: Base-Base interactions energy: -406.989 where: short stacking energy: -175.483 Base-Backbone interact. energy: -0.023 local terms energy: -187.416037 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -56.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -476.812758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.812758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.812758 (E_RNA) where: Base-Base interactions energy: -315.801 where: short stacking energy: -147.636 Base-Backbone interact. energy: -1.485 local terms energy: -159.526547 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -34.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -533.533976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.533976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.533976 (E_RNA) where: Base-Base interactions energy: -371.205 where: short stacking energy: -154.993 Base-Backbone interact. energy: 2.011 local terms energy: -164.340011 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -467.863806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.863806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.863806 (E_RNA) where: Base-Base interactions energy: -308.924 where: short stacking energy: -150.134 Base-Backbone interact. energy: -0.397 local terms energy: -158.543147 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -382.231740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.231740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.231740 (E_RNA) where: Base-Base interactions energy: -258.085 where: short stacking energy: -124.677 Base-Backbone interact. energy: -0.342 local terms energy: -123.805105 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -25.846 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: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -400.801795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.801795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.801795 (E_RNA) where: Base-Base interactions energy: -264.343 where: short stacking energy: -127.941 Base-Backbone interact. energy: -1.151 local terms energy: -135.307261 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -25.443 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: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -314.210990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.210990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.210990 (E_RNA) where: Base-Base interactions energy: -199.364 where: short stacking energy: -84.497 Base-Backbone interact. energy: -0.860 local terms energy: -113.986759 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -15.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -218.999837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.999837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.999837 (E_RNA) where: Base-Base interactions energy: -113.911 where: short stacking energy: -62.553 Base-Backbone interact. energy: -1.498 local terms energy: -103.590386 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -33.184 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -7.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -622.345563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.345563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.345563 (E_RNA) where: Base-Base interactions energy: -428.729 where: short stacking energy: -182.486 Base-Backbone interact. energy: -0.400 local terms energy: -193.216345 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -36.869 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -24.771 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: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -613.861059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.861059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.861059 (E_RNA) where: Base-Base interactions energy: -425.767 where: short stacking energy: -183.023 Base-Backbone interact. energy: -4.013 local terms energy: -184.081710 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -34.971 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -589.853676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.853676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.853676 (E_RNA) where: Base-Base interactions energy: -402.640 where: short stacking energy: -184.524 Base-Backbone interact. energy: -0.770 local terms energy: -186.444418 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -53.621 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: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -548.643325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.643325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.643325 (E_RNA) where: Base-Base interactions energy: -374.830 where: short stacking energy: -168.412 Base-Backbone interact. energy: -1.058 local terms energy: -172.755428 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -20.238 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: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -482.325381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.325381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.325381 (E_RNA) where: Base-Base interactions energy: -336.829 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.647 local terms energy: -144.849921 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -38.323 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: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -456.070922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.070922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.070922 (E_RNA) where: Base-Base interactions energy: -302.381 where: short stacking energy: -149.785 Base-Backbone interact. energy: -0.115 local terms energy: -153.574846 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -364.444603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.444603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.444603 (E_RNA) where: Base-Base interactions energy: -225.199 where: short stacking energy: -113.940 Base-Backbone interact. energy: -0.582 local terms energy: -138.663396 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -22.629 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: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -402.787968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.787968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.787968 (E_RNA) where: Base-Base interactions energy: -263.109 where: short stacking energy: -123.809 Base-Backbone interact. energy: -0.371 local terms energy: -139.308504 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -25.057 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: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -307.801302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.801302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.801302 (E_RNA) where: Base-Base interactions energy: -177.178 where: short stacking energy: -94.361 Base-Backbone interact. energy: -0.310 local terms energy: -130.313279 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -234.026934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.026934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.026934 (E_RNA) where: Base-Base interactions energy: -117.105 where: short stacking energy: -67.923 Base-Backbone interact. energy: 0.988 local terms energy: -117.910297 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -12.639 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: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -627.530625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.530625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.530625 (E_RNA) where: Base-Base interactions energy: -432.377 where: short stacking energy: -180.025 Base-Backbone interact. energy: -3.700 local terms energy: -191.453729 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -54.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -585.726546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.726546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.726546 (E_RNA) where: Base-Base interactions energy: -410.768 where: short stacking energy: -187.383 Base-Backbone interact. energy: 0.884 local terms energy: -175.842310 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -26.248 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: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -596.252949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.252949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.252949 (E_RNA) where: Base-Base interactions energy: -420.558 where: short stacking energy: -193.373 Base-Backbone interact. energy: -1.177 local terms energy: -174.517541 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -52.983 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: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -548.360507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.360507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.360507 (E_RNA) where: Base-Base interactions energy: -371.979 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.075 local terms energy: -176.306748 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -463.667067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.667067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.667067 (E_RNA) where: Base-Base interactions energy: -313.070 where: short stacking energy: -147.898 Base-Backbone interact. energy: -0.361 local terms energy: -150.236434 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -453.834793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.834793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.834793 (E_RNA) where: Base-Base interactions energy: -307.117 where: short stacking energy: -148.916 Base-Backbone interact. energy: -0.512 local terms energy: -146.205424 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -387.419340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.419340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.419340 (E_RNA) where: Base-Base interactions energy: -241.417 where: short stacking energy: -115.723 Base-Backbone interact. energy: -0.980 local terms energy: -145.022418 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -373.713497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.713497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.713497 (E_RNA) where: Base-Base interactions energy: -226.698 where: short stacking energy: -114.780 Base-Backbone interact. energy: 0.146 local terms energy: -147.161870 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -29.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -281.365322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.365322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.365322 (E_RNA) where: Base-Base interactions energy: -181.010 where: short stacking energy: -74.209 Base-Backbone interact. energy: -1.271 local terms energy: -99.084605 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -7.063 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: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -236.964769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.964769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.964769 (E_RNA) where: Base-Base interactions energy: -128.464 where: short stacking energy: -76.429 Base-Backbone interact. energy: -0.089 local terms energy: -108.412235 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -12.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -622.681617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.681617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.681617 (E_RNA) where: Base-Base interactions energy: -429.647 where: short stacking energy: -185.712 Base-Backbone interact. energy: -1.006 local terms energy: -192.028782 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -600.812010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.812010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.812010 (E_RNA) where: Base-Base interactions energy: -417.377 where: short stacking energy: -191.750 Base-Backbone interact. energy: -0.785 local terms energy: -182.650145 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -55.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -562.283511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.283511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.283511 (E_RNA) where: Base-Base interactions energy: -385.386 where: short stacking energy: -168.445 Base-Backbone interact. energy: -0.638 local terms energy: -176.259926 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -557.444954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.444954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.444954 (E_RNA) where: Base-Base interactions energy: -378.513 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.654 local terms energy: -178.277806 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -478.998512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.998512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.998512 (E_RNA) where: Base-Base interactions energy: -319.238 where: short stacking energy: -151.930 Base-Backbone interact. energy: -0.206 local terms energy: -159.555372 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -410.621648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.621648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.621648 (E_RNA) where: Base-Base interactions energy: -273.735 where: short stacking energy: -114.171 Base-Backbone interact. energy: -0.555 local terms energy: -136.332227 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -26.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -450.971456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.971456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.971456 (E_RNA) where: Base-Base interactions energy: -310.775 where: short stacking energy: -127.130 Base-Backbone interact. energy: -0.548 local terms energy: -139.648628 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -363.909517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.909517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.909517 (E_RNA) where: Base-Base interactions energy: -245.517 where: short stacking energy: -118.354 Base-Backbone interact. energy: -0.384 local terms energy: -118.008566 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -18.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -301.952370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.952370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.952370 (E_RNA) where: Base-Base interactions energy: -187.986 where: short stacking energy: -102.734 Base-Backbone interact. energy: -0.684 local terms energy: -113.281600 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -18.928 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: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -221.325829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.325829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.325829 (E_RNA) where: Base-Base interactions energy: -111.855 where: short stacking energy: -61.568 Base-Backbone interact. energy: 3.234 local terms energy: -112.704519 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -4.635 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: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -622.846752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.846752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.846752 (E_RNA) where: Base-Base interactions energy: -433.536 where: short stacking energy: -185.483 Base-Backbone interact. energy: -1.626 local terms energy: -187.685281 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -52.622 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: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -601.968312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.968312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.968312 (E_RNA) where: Base-Base interactions energy: -410.223 where: short stacking energy: -192.960 Base-Backbone interact. energy: -0.013 local terms energy: -191.732213 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -56.608 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: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -567.550648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.550648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.550648 (E_RNA) where: Base-Base interactions energy: -389.547 where: short stacking energy: -171.311 Base-Backbone interact. energy: -0.869 local terms energy: -177.133976 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -45.163 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: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -578.311816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.311816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.311816 (E_RNA) where: Base-Base interactions energy: -406.532 where: short stacking energy: -176.855 Base-Backbone interact. energy: -0.376 local terms energy: -171.403933 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -34.852 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -19.753 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: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -457.507157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.507157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.507157 (E_RNA) where: Base-Base interactions energy: -304.245 where: short stacking energy: -137.351 Base-Backbone interact. energy: 1.582 local terms energy: -154.844643 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -395.554636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.554636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.554636 (E_RNA) where: Base-Base interactions energy: -263.382 where: short stacking energy: -121.151 Base-Backbone interact. energy: 1.480 local terms energy: -133.652149 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -452.328752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.328752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.328752 (E_RNA) where: Base-Base interactions energy: -312.874 where: short stacking energy: -126.764 Base-Backbone interact. energy: -1.199 local terms energy: -138.255549 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -353.117096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.117096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.117096 (E_RNA) where: Base-Base interactions energy: -211.348 where: short stacking energy: -97.091 Base-Backbone interact. energy: -1.730 local terms energy: -140.039477 where: bonds (distance) C4'-P energy: -35.867 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -27.615 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: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -301.578111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.578111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.578111 (E_RNA) where: Base-Base interactions energy: -184.940 where: short stacking energy: -93.402 Base-Backbone interact. energy: 0.314 local terms energy: -116.951503 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -14.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -252.751192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.751192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.751192 (E_RNA) where: Base-Base interactions energy: -131.686 where: short stacking energy: -78.673 Base-Backbone interact. energy: -2.151 local terms energy: -118.915086 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -12.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -615.857087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.857087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.857087 (E_RNA) where: Base-Base interactions energy: -426.381 where: short stacking energy: -192.594 Base-Backbone interact. energy: -0.325 local terms energy: -189.150956 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -581.408239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.408239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.408239 (E_RNA) where: Base-Base interactions energy: -409.272 where: short stacking energy: -177.564 Base-Backbone interact. energy: -0.015 local terms energy: -172.121023 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -572.384301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.384301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.384301 (E_RNA) where: Base-Base interactions energy: -398.662 where: short stacking energy: -172.993 Base-Backbone interact. energy: -1.190 local terms energy: -172.532294 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -599.973666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.973666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.973666 (E_RNA) where: Base-Base interactions energy: -417.150 where: short stacking energy: -182.439 Base-Backbone interact. energy: 0.626 local terms energy: -183.449946 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -449.589634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.589634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.589634 (E_RNA) where: Base-Base interactions energy: -283.520 where: short stacking energy: -127.492 Base-Backbone interact. energy: -1.595 local terms energy: -164.475016 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -30.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -466.735069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.735069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.735069 (E_RNA) where: Base-Base interactions energy: -324.409 where: short stacking energy: -137.696 Base-Backbone interact. energy: 1.699 local terms energy: -144.024721 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -30.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -357.963491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.963491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.963491 (E_RNA) where: Base-Base interactions energy: -228.118 where: short stacking energy: -118.857 Base-Backbone interact. energy: -1.178 local terms energy: -128.667298 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -25.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -350.530745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.530745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.530745 (E_RNA) where: Base-Base interactions energy: -217.513 where: short stacking energy: -91.199 Base-Backbone interact. energy: -0.905 local terms energy: -132.112323 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -23.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -312.323997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.323997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.323997 (E_RNA) where: Base-Base interactions energy: -187.973 where: short stacking energy: -94.746 Base-Backbone interact. energy: -0.033 local terms energy: -124.318231 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -21.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -223.884119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.884119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.884119 (E_RNA) where: Base-Base interactions energy: -114.922 where: short stacking energy: -61.734 Base-Backbone interact. energy: 1.104 local terms energy: -110.065893 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -7.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -628.632320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.632320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.632320 (E_RNA) where: Base-Base interactions energy: -438.970 where: short stacking energy: -191.023 Base-Backbone interact. energy: 2.123 local terms energy: -191.784531 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -27.119 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: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -570.920552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.920552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.920552 (E_RNA) where: Base-Base interactions energy: -404.653 where: short stacking energy: -175.099 Base-Backbone interact. energy: 0.101 local terms energy: -166.368760 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -19.466 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: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -566.563058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.563058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.563058 (E_RNA) where: Base-Base interactions energy: -389.359 where: short stacking energy: -185.379 Base-Backbone interact. energy: -0.205 local terms energy: -176.999122 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -574.278273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.278273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.278273 (E_RNA) where: Base-Base interactions energy: -389.994 where: short stacking energy: -167.297 Base-Backbone interact. energy: -0.232 local terms energy: -184.053093 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -55.319 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: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -490.431036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.431036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.431036 (E_RNA) where: Base-Base interactions energy: -340.560 where: short stacking energy: -145.001 Base-Backbone interact. energy: -1.181 local terms energy: -148.689601 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -437.783440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.783440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.783440 (E_RNA) where: Base-Base interactions energy: -299.855 where: short stacking energy: -119.813 Base-Backbone interact. energy: -0.778 local terms energy: -137.151323 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -24.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -375.986751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.986751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.986751 (E_RNA) where: Base-Base interactions energy: -250.333 where: short stacking energy: -130.741 Base-Backbone interact. energy: -0.496 local terms energy: -125.157952 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -10.668 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: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -338.398201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.398201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.398201 (E_RNA) where: Base-Base interactions energy: -202.689 where: short stacking energy: -92.877 Base-Backbone interact. energy: 1.597 local terms energy: -137.306426 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -20.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -308.566587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.566587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.566587 (E_RNA) where: Base-Base interactions energy: -204.089 where: short stacking energy: -90.793 Base-Backbone interact. energy: 0.779 local terms energy: -105.256815 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -19.034 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: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -244.261128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.261128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.261128 (E_RNA) where: Base-Base interactions energy: -147.165 where: short stacking energy: -70.185 Base-Backbone interact. energy: -0.579 local terms energy: -96.517408 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -12.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -616.527481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.527481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.527481 (E_RNA) where: Base-Base interactions energy: -439.625 where: short stacking energy: -180.575 Base-Backbone interact. energy: -0.477 local terms energy: -176.425798 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -53.312 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: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -601.248059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.248059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.248059 (E_RNA) where: Base-Base interactions energy: -408.571 where: short stacking energy: -179.931 Base-Backbone interact. energy: -0.732 local terms energy: -191.944951 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -56.003 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: 371 Temperature: 1.000000 Total energy: -564.067160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.067160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.067160 (E_RNA) where: Base-Base interactions energy: -394.619 where: short stacking energy: -167.842 Base-Backbone interact. energy: 0.979 local terms energy: -170.426550 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -38.040 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -39.251 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: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -577.800538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.800538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.800538 (E_RNA) where: Base-Base interactions energy: -388.886 where: short stacking energy: -181.948 Base-Backbone interact. energy: -0.009 local terms energy: -188.905589 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -56.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -491.774102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.774102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.774102 (E_RNA) where: Base-Base interactions energy: -336.675 where: short stacking energy: -138.658 Base-Backbone interact. energy: -0.325 local terms energy: -154.773884 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -34.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -384.232219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.232219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.232219 (E_RNA) where: Base-Base interactions energy: -249.904 where: short stacking energy: -116.735 Base-Backbone interact. energy: 0.399 local terms energy: -134.727733 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -23.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -413.472459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.472459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.472459 (E_RNA) where: Base-Base interactions energy: -286.281 where: short stacking energy: -126.368 Base-Backbone interact. energy: -0.335 local terms energy: -126.857085 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -14.523 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: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -337.570951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.570951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.570951 (E_RNA) where: Base-Base interactions energy: -204.997 where: short stacking energy: -100.554 Base-Backbone interact. energy: -1.118 local terms energy: -131.455949 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -23.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -307.075906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.075906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.075906 (E_RNA) where: Base-Base interactions energy: -186.806 where: short stacking energy: -95.651 Base-Backbone interact. energy: 5.419 local terms energy: -125.688920 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -17.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -243.731393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.731393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.731393 (E_RNA) where: Base-Base interactions energy: -147.173 where: short stacking energy: -65.967 Base-Backbone interact. energy: -0.544 local terms energy: -96.014323 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -4.006 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: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -631.760990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.760990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.760990 (E_RNA) where: Base-Base interactions energy: -439.081 where: short stacking energy: -187.049 Base-Backbone interact. energy: -2.537 local terms energy: -190.143014 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -54.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -611.900028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.900028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.900028 (E_RNA) where: Base-Base interactions energy: -416.036 where: short stacking energy: -188.046 Base-Backbone interact. energy: 0.509 local terms energy: -196.372855 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -55.201 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: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -574.348317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.348317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.348317 (E_RNA) where: Base-Base interactions energy: -396.774 where: short stacking energy: -169.711 Base-Backbone interact. energy: 0.536 local terms energy: -178.110579 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -55.009 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: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -564.344653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.344653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.344653 (E_RNA) where: Base-Base interactions energy: -389.579 where: short stacking energy: -167.395 Base-Backbone interact. energy: -1.237 local terms energy: -173.528867 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -503.615248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.615248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.615248 (E_RNA) where: Base-Base interactions energy: -354.950 where: short stacking energy: -150.037 Base-Backbone interact. energy: -0.308 local terms energy: -148.356903 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -368.121589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.121589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.121589 (E_RNA) where: Base-Base interactions energy: -237.235 where: short stacking energy: -117.631 Base-Backbone interact. energy: 1.336 local terms energy: -132.222475 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -390.321741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.321741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.321741 (E_RNA) where: Base-Base interactions energy: -239.053 where: short stacking energy: -110.728 Base-Backbone interact. energy: -0.794 local terms energy: -150.475038 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -22.479 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: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -347.352375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.352375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.352375 (E_RNA) where: Base-Base interactions energy: -226.659 where: short stacking energy: -108.390 Base-Backbone interact. energy: -0.959 local terms energy: -119.733893 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -24.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -293.645021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.645021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.645021 (E_RNA) where: Base-Base interactions energy: -173.393 where: short stacking energy: -81.652 Base-Backbone interact. energy: -0.318 local terms energy: -119.934409 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -8.046 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: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -235.870721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.870721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.870721 (E_RNA) where: Base-Base interactions energy: -133.895 where: short stacking energy: -75.350 Base-Backbone interact. energy: -0.438 local terms energy: -101.537740 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -4.329 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -625.188392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.188392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.188392 (E_RNA) where: Base-Base interactions energy: -443.250 where: short stacking energy: -187.254 Base-Backbone interact. energy: -2.025 local terms energy: -179.913429 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -25.495 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: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -593.030523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.030523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.030523 (E_RNA) where: Base-Base interactions energy: -397.633 where: short stacking energy: -172.958 Base-Backbone interact. energy: -0.453 local terms energy: -194.944718 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -57.362 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: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -579.702381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.702381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.702381 (E_RNA) where: Base-Base interactions energy: -409.610 where: short stacking energy: -178.260 Base-Backbone interact. energy: 2.600 local terms energy: -172.691639 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -39.388 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -522.662883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.662883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.662883 (E_RNA) where: Base-Base interactions energy: -361.545 where: short stacking energy: -159.591 Base-Backbone interact. energy: 0.177 local terms energy: -161.294460 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -540.876793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.876793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.876793 (E_RNA) where: Base-Base interactions energy: -381.487 where: short stacking energy: -161.244 Base-Backbone interact. energy: -0.413 local terms energy: -158.977252 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -45.613 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: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -402.925444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.925444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.925444 (E_RNA) where: Base-Base interactions energy: -260.850 where: short stacking energy: -114.007 Base-Backbone interact. energy: -1.282 local terms energy: -140.793344 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -24.091 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: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -372.281059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.281059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.281059 (E_RNA) where: Base-Base interactions energy: -245.396 where: short stacking energy: -135.512 Base-Backbone interact. energy: -1.194 local terms energy: -125.691203 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -310.397002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.397002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.397002 (E_RNA) where: Base-Base interactions energy: -186.599 where: short stacking energy: -106.147 Base-Backbone interact. energy: -0.660 local terms energy: -123.138024 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -15.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -294.050290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.050290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.050290 (E_RNA) where: Base-Base interactions energy: -189.868 where: short stacking energy: -67.416 Base-Backbone interact. energy: -3.411 local terms energy: -100.771124 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -11.367 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: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -218.388680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.388680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.388680 (E_RNA) where: Base-Base interactions energy: -116.756 where: short stacking energy: -58.825 Base-Backbone interact. energy: -0.690 local terms energy: -100.942686 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -614.882840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.882840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.882840 (E_RNA) where: Base-Base interactions energy: -415.311 where: short stacking energy: -192.264 Base-Backbone interact. energy: -0.680 local terms energy: -198.891592 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -38.190 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -54.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -623.835872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.835872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.835872 (E_RNA) where: Base-Base interactions energy: -436.015 where: short stacking energy: -190.419 Base-Backbone interact. energy: -0.629 local terms energy: -187.191937 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -51.436 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: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -593.994059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.994059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.994059 (E_RNA) where: Base-Base interactions energy: -406.870 where: short stacking energy: -178.034 Base-Backbone interact. energy: 0.741 local terms energy: -187.864896 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -53.589 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: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -540.851527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.851527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.851527 (E_RNA) where: Base-Base interactions energy: -373.971 where: short stacking energy: -161.524 Base-Backbone interact. energy: 3.060 local terms energy: -169.940953 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -47.665 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: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -539.640319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.640319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.640319 (E_RNA) where: Base-Base interactions energy: -379.292 where: short stacking energy: -159.013 Base-Backbone interact. energy: -0.081 local terms energy: -160.267031 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -411.174830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.174830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.174830 (E_RNA) where: Base-Base interactions energy: -274.526 where: short stacking energy: -141.588 Base-Backbone interact. energy: -1.710 local terms energy: -134.938270 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -25.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -392.367636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.367636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.367636 (E_RNA) where: Base-Base interactions energy: -258.150 where: short stacking energy: -129.291 Base-Backbone interact. energy: -1.430 local terms energy: -132.787300 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -28.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -294.927148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.927148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.927148 (E_RNA) where: Base-Base interactions energy: -170.665 where: short stacking energy: -92.862 Base-Backbone interact. energy: -0.612 local terms energy: -123.650129 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -11.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -303.190870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.190870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.190870 (E_RNA) where: Base-Base interactions energy: -192.150 where: short stacking energy: -102.962 Base-Backbone interact. energy: -0.697 local terms energy: -110.343868 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -16.737 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: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -226.389860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.389860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.389860 (E_RNA) where: Base-Base interactions energy: -126.293 where: short stacking energy: -66.724 Base-Backbone interact. energy: -0.721 local terms energy: -99.376248 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -2.225 tors. eta vs tors. theta energy: -4.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -597.722508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.722508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.722508 (E_RNA) where: Base-Base interactions energy: -405.878 where: short stacking energy: -184.837 Base-Backbone interact. energy: -0.784 local terms energy: -191.060946 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -49.788 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: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -618.205310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.205310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.205310 (E_RNA) where: Base-Base interactions energy: -433.260 where: short stacking energy: -189.086 Base-Backbone interact. energy: -0.697 local terms energy: -184.248232 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -54.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -578.253404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.253404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.253404 (E_RNA) where: Base-Base interactions energy: -396.814 where: short stacking energy: -182.978 Base-Backbone interact. energy: -0.653 local terms energy: -180.785588 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -550.368327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.368327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.368327 (E_RNA) where: Base-Base interactions energy: -382.338 where: short stacking energy: -165.914 Base-Backbone interact. energy: 2.053 local terms energy: -170.083495 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -36.298 flat angles P-C4'-P energy: -23.986 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: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -511.671826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.671826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.671826 (E_RNA) where: Base-Base interactions energy: -347.448 where: short stacking energy: -144.185 Base-Backbone interact. energy: 1.148 local terms energy: -165.372193 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -419.351313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.351313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.351313 (E_RNA) where: Base-Base interactions energy: -256.641 where: short stacking energy: -136.036 Base-Backbone interact. energy: -0.713 local terms energy: -161.997574 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -36.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -401.977375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.977375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.977375 (E_RNA) where: Base-Base interactions energy: -268.867 where: short stacking energy: -125.311 Base-Backbone interact. energy: -0.942 local terms energy: -132.168144 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -23.032 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: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -289.373424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.373424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.373424 (E_RNA) where: Base-Base interactions energy: -164.976 where: short stacking energy: -81.346 Base-Backbone interact. energy: 1.070 local terms energy: -125.467480 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -6.688 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: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -299.087999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.087999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.087999 (E_RNA) where: Base-Base interactions energy: -171.348 where: short stacking energy: -92.553 Base-Backbone interact. energy: -0.105 local terms energy: -127.634615 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -5.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -245.761832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.761832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.761832 (E_RNA) where: Base-Base interactions energy: -147.601 where: short stacking energy: -79.614 Base-Backbone interact. energy: 6.616 local terms energy: -104.776552 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -4.350 tors. eta vs tors. theta energy: -13.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -603.165079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.165079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.165079 (E_RNA) where: Base-Base interactions energy: -415.102 where: short stacking energy: -176.251 Base-Backbone interact. energy: -0.681 local terms energy: -187.382155 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -27.172 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: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -610.122212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.122212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.122212 (E_RNA) where: Base-Base interactions energy: -430.837 where: short stacking energy: -187.302 Base-Backbone interact. energy: -1.037 local terms energy: -178.247847 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -52.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -580.310229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.310229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.310229 (E_RNA) where: Base-Base interactions energy: -405.543 where: short stacking energy: -174.740 Base-Backbone interact. energy: 0.516 local terms energy: -175.283392 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -38.501 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -536.942071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.942071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.942071 (E_RNA) where: Base-Base interactions energy: -368.178 where: short stacking energy: -149.639 Base-Backbone interact. energy: -0.605 local terms energy: -168.158404 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -37.254 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -488.558830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.558830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.558830 (E_RNA) where: Base-Base interactions energy: -324.499 where: short stacking energy: -131.221 Base-Backbone interact. energy: -0.320 local terms energy: -163.739564 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -432.012750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.012750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.012750 (E_RNA) where: Base-Base interactions energy: -288.366 where: short stacking energy: -134.749 Base-Backbone interact. energy: -0.333 local terms energy: -143.313752 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -402.064872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.064872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.064872 (E_RNA) where: Base-Base interactions energy: -263.940 where: short stacking energy: -117.611 Base-Backbone interact. energy: -0.624 local terms energy: -137.500546 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -25.833 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: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -297.327169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.327169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.327169 (E_RNA) where: Base-Base interactions energy: -183.848 where: short stacking energy: -90.169 Base-Backbone interact. energy: -2.321 local terms energy: -111.157997 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -10.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -296.110449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.110449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.110449 (E_RNA) where: Base-Base interactions energy: -185.786 where: short stacking energy: -103.970 Base-Backbone interact. energy: -0.237 local terms energy: -110.087597 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -24.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -227.234954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.234954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.234954 (E_RNA) where: Base-Base interactions energy: -128.158 where: short stacking energy: -67.560 Base-Backbone interact. energy: -0.969 local terms energy: -98.107797 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -11.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -604.376800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.376800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.376800 (E_RNA) where: Base-Base interactions energy: -421.325 where: short stacking energy: -182.537 Base-Backbone interact. energy: -0.242 local terms energy: -182.810461 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -53.646 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: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -614.347258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.347258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.347258 (E_RNA) where: Base-Base interactions energy: -429.142 where: short stacking energy: -187.619 Base-Backbone interact. energy: 1.009 local terms energy: -186.214027 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -50.909 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: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -589.049786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.049786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.049786 (E_RNA) where: Base-Base interactions energy: -408.274 where: short stacking energy: -178.906 Base-Backbone interact. energy: -0.643 local terms energy: -180.133102 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -47.270 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: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -575.009332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.009332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.009332 (E_RNA) where: Base-Base interactions energy: -391.770 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.276 local terms energy: -182.962537 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -42.482 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: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -493.641060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.641060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.641060 (E_RNA) where: Base-Base interactions energy: -345.875 where: short stacking energy: -140.622 Base-Backbone interact. energy: -0.328 local terms energy: -147.438266 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -29.114 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: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -451.547521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.547521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.547521 (E_RNA) where: Base-Base interactions energy: -291.921 where: short stacking energy: -133.130 Base-Backbone interact. energy: -1.327 local terms energy: -158.299376 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -375.405435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.405435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.405435 (E_RNA) where: Base-Base interactions energy: -237.907 where: short stacking energy: -118.537 Base-Backbone interact. energy: -1.285 local terms energy: -136.213303 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -24.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -297.344159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.344159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.344159 (E_RNA) where: Base-Base interactions energy: -195.731 where: short stacking energy: -85.856 Base-Backbone interact. energy: 0.474 local terms energy: -102.087304 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -5.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -330.726957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.726957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.726957 (E_RNA) where: Base-Base interactions energy: -198.343 where: short stacking energy: -99.603 Base-Backbone interact. energy: 0.696 local terms energy: -133.079902 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -20.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -248.443891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.443891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.443891 (E_RNA) where: Base-Base interactions energy: -125.087 where: short stacking energy: -73.339 Base-Backbone interact. energy: -0.094 local terms energy: -123.262666 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -9.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -625.907946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.907946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.907946 (E_RNA) where: Base-Base interactions energy: -432.554 where: short stacking energy: -190.945 Base-Backbone interact. energy: 0.044 local terms energy: -193.397395 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -40.371 flat angles P-C4'-P energy: -31.476 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: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -585.366716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.366716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.366716 (E_RNA) where: Base-Base interactions energy: -398.997 where: short stacking energy: -177.928 Base-Backbone interact. energy: -1.296 local terms energy: -185.073739 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -54.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -583.461147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.461147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.461147 (E_RNA) where: Base-Base interactions energy: -403.309 where: short stacking energy: -177.890 Base-Backbone interact. energy: 2.137 local terms energy: -182.288612 where: bonds (distance) C4'-P energy: -36.991 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -547.555872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.555872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.555872 (E_RNA) where: Base-Base interactions energy: -379.503 where: short stacking energy: -167.872 Base-Backbone interact. energy: 0.837 local terms energy: -168.890247 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -49.811 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: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -502.954981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.954981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.954981 (E_RNA) where: Base-Base interactions energy: -351.190 where: short stacking energy: -158.501 Base-Backbone interact. energy: -1.133 local terms energy: -150.632275 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -454.994795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.994795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.994795 (E_RNA) where: Base-Base interactions energy: -309.107 where: short stacking energy: -140.829 Base-Backbone interact. energy: -0.544 local terms energy: -145.343165 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -23.101 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: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -397.669723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.669723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.669723 (E_RNA) where: Base-Base interactions energy: -252.715 where: short stacking energy: -120.200 Base-Backbone interact. energy: -0.200 local terms energy: -144.754714 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -331.168327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.168327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.168327 (E_RNA) where: Base-Base interactions energy: -205.181 where: short stacking energy: -114.976 Base-Backbone interact. energy: -2.264 local terms energy: -123.723138 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -17.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -327.552511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.552511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.552511 (E_RNA) where: Base-Base interactions energy: -197.694 where: short stacking energy: -91.656 Base-Backbone interact. energy: -0.569 local terms energy: -129.289976 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -20.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -243.554308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.554308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.554308 (E_RNA) where: Base-Base interactions energy: -127.523 where: short stacking energy: -84.863 Base-Backbone interact. energy: -1.361 local terms energy: -114.669871 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -4.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -622.727836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.727836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.727836 (E_RNA) where: Base-Base interactions energy: -434.871 where: short stacking energy: -185.729 Base-Backbone interact. energy: -1.145 local terms energy: -186.712228 where: bonds (distance) C4'-P energy: -34.741 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -41.250 flat angles P-C4'-P energy: -30.426 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: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -578.403263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.403263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.403263 (E_RNA) where: Base-Base interactions energy: -400.489 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.120 local terms energy: -177.794098 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -43.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -574.715712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.715712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.715712 (E_RNA) where: Base-Base interactions energy: -394.536 where: short stacking energy: -166.332 Base-Backbone interact. energy: -0.656 local terms energy: -179.523864 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -20.509 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: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -549.034753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.034753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.034753 (E_RNA) where: Base-Base interactions energy: -381.104 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.308 local terms energy: -167.622580 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -43.099 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: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -489.971550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.971550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.971550 (E_RNA) where: Base-Base interactions energy: -336.048 where: short stacking energy: -135.500 Base-Backbone interact. energy: -0.166 local terms energy: -153.756761 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -32.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -409.372488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.372488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.372488 (E_RNA) where: Base-Base interactions energy: -265.156 where: short stacking energy: -131.023 Base-Backbone interact. energy: -1.890 local terms energy: -142.326534 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -24.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -430.918495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.918495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.918495 (E_RNA) where: Base-Base interactions energy: -281.526 where: short stacking energy: -121.832 Base-Backbone interact. energy: -0.781 local terms energy: -148.611401 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -31.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -341.275239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.275239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.275239 (E_RNA) where: Base-Base interactions energy: -214.052 where: short stacking energy: -92.478 Base-Backbone interact. energy: 0.414 local terms energy: -127.637567 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -13.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -304.774783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.774783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.774783 (E_RNA) where: Base-Base interactions energy: -178.166 where: short stacking energy: -85.547 Base-Backbone interact. energy: 0.558 local terms energy: -127.166559 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -16.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -217.607812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.607812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.607812 (E_RNA) where: Base-Base interactions energy: -111.626 where: short stacking energy: -68.203 Base-Backbone interact. energy: -0.198 local terms energy: -105.783468 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -34.305 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: 1.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -620.101325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.101325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.101325 (E_RNA) where: Base-Base interactions energy: -443.568 where: short stacking energy: -182.028 Base-Backbone interact. energy: -0.657 local terms energy: -175.876409 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -589.022365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.022365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.022365 (E_RNA) where: Base-Base interactions energy: -411.142 where: short stacking energy: -177.427 Base-Backbone interact. energy: -1.066 local terms energy: -176.813991 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -25.290 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: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -571.341874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.341874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.341874 (E_RNA) where: Base-Base interactions energy: -387.134 where: short stacking energy: -169.981 Base-Backbone interact. energy: -0.113 local terms energy: -184.094370 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -24.880 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: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -522.461345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.461345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.461345 (E_RNA) where: Base-Base interactions energy: -362.693 where: short stacking energy: -159.512 Base-Backbone interact. energy: -1.078 local terms energy: -158.691073 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -405.059293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.059293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.059293 (E_RNA) where: Base-Base interactions energy: -269.757 where: short stacking energy: -131.323 Base-Backbone interact. energy: 1.312 local terms energy: -136.613611 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -26.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -497.669270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.669270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.669270 (E_RNA) where: Base-Base interactions energy: -352.397 where: short stacking energy: -150.027 Base-Backbone interact. energy: -0.269 local terms energy: -145.003179 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -43.595 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: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -411.418923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.418923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.418923 (E_RNA) where: Base-Base interactions energy: -272.717 where: short stacking energy: -127.757 Base-Backbone interact. energy: -0.041 local terms energy: -138.660872 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -31.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -335.877346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.877346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.877346 (E_RNA) where: Base-Base interactions energy: -199.853 where: short stacking energy: -87.856 Base-Backbone interact. energy: -1.090 local terms energy: -134.934052 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -13.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -332.585973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.585973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.585973 (E_RNA) where: Base-Base interactions energy: -203.682 where: short stacking energy: -90.527 Base-Backbone interact. energy: -1.244 local terms energy: -127.660081 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -17.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -210.982313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.982313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.982313 (E_RNA) where: Base-Base interactions energy: -107.040 where: short stacking energy: -57.044 Base-Backbone interact. energy: -0.818 local terms energy: -103.123726 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -4.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -635.176028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.176028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.176028 (E_RNA) where: Base-Base interactions energy: -448.840 where: short stacking energy: -189.496 Base-Backbone interact. energy: -2.752 local terms energy: -183.584161 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -595.165517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.165517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.165517 (E_RNA) where: Base-Base interactions energy: -409.772 where: short stacking energy: -180.881 Base-Backbone interact. energy: -1.426 local terms energy: -183.967563 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -53.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -555.088678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.088678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.088678 (E_RNA) where: Base-Base interactions energy: -380.493 where: short stacking energy: -146.096 Base-Backbone interact. energy: -0.232 local terms energy: -174.363087 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -551.870591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.870591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.870591 (E_RNA) where: Base-Base interactions energy: -373.756 where: short stacking energy: -163.285 Base-Backbone interact. energy: -0.034 local terms energy: -178.080681 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -47.355 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: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -468.591966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.591966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.591966 (E_RNA) where: Base-Base interactions energy: -306.125 where: short stacking energy: -158.412 Base-Backbone interact. energy: -0.091 local terms energy: -162.375921 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -44.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -486.594115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.594115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.594115 (E_RNA) where: Base-Base interactions energy: -336.664 where: short stacking energy: -128.885 Base-Backbone interact. energy: -0.561 local terms energy: -149.369833 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -32.834 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: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -424.336928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.336928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.336928 (E_RNA) where: Base-Base interactions energy: -281.419 where: short stacking energy: -127.306 Base-Backbone interact. energy: -0.022 local terms energy: -142.896154 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -31.419 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: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -309.036454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.036454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.036454 (E_RNA) where: Base-Base interactions energy: -197.937 where: short stacking energy: -95.664 Base-Backbone interact. energy: -0.024 local terms energy: -111.076299 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -4.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -312.689261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.689261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.689261 (E_RNA) where: Base-Base interactions energy: -196.923 where: short stacking energy: -84.801 Base-Backbone interact. energy: 0.743 local terms energy: -116.508371 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -10.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -204.761654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.761654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.761654 (E_RNA) where: Base-Base interactions energy: -106.918 where: short stacking energy: -68.996 Base-Backbone interact. energy: -0.717 local terms energy: -97.126192 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -6.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -623.005717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.005717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.005717 (E_RNA) where: Base-Base interactions energy: -436.190 where: short stacking energy: -184.569 Base-Backbone interact. energy: -0.130 local terms energy: -186.685744 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -53.692 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: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -611.197943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.197943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.197943 (E_RNA) where: Base-Base interactions energy: -429.176 where: short stacking energy: -202.844 Base-Backbone interact. energy: -0.187 local terms energy: -181.835878 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -37.800 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -55.847 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: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -550.370873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.370873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.370873 (E_RNA) where: Base-Base interactions energy: -380.356 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.151 local terms energy: -169.863542 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -555.278130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.278130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.278130 (E_RNA) where: Base-Base interactions energy: -381.487 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.612 local terms energy: -173.179138 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -40.082 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -40.725 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: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -453.338514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.338514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.338514 (E_RNA) where: Base-Base interactions energy: -292.205 where: short stacking energy: -142.304 Base-Backbone interact. energy: -0.146 local terms energy: -160.988020 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -493.118039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.118039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.118039 (E_RNA) where: Base-Base interactions energy: -336.817 where: short stacking energy: -143.919 Base-Backbone interact. energy: 2.006 local terms energy: -158.307315 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -421.743004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.743004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.743004 (E_RNA) where: Base-Base interactions energy: -281.729 where: short stacking energy: -138.521 Base-Backbone interact. energy: 3.052 local terms energy: -143.065632 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -37.728 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: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -318.080784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.080784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.080784 (E_RNA) where: Base-Base interactions energy: -175.405 where: short stacking energy: -94.508 Base-Backbone interact. energy: -0.827 local terms energy: -141.848633 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -24.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -303.749590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.749590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.749590 (E_RNA) where: Base-Base interactions energy: -186.465 where: short stacking energy: -78.958 Base-Backbone interact. energy: -0.346 local terms energy: -116.938648 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -10.292 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: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -170.149267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.149267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.149267 (E_RNA) where: Base-Base interactions energy: -67.673 where: short stacking energy: -50.082 Base-Backbone interact. energy: 0.247 local terms energy: -102.723479 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: 4.331 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: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -625.536738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.536738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.536738 (E_RNA) where: Base-Base interactions energy: -440.548 where: short stacking energy: -196.651 Base-Backbone interact. energy: -0.956 local terms energy: -184.032439 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -53.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -598.576877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.576877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.576877 (E_RNA) where: Base-Base interactions energy: -414.783 where: short stacking energy: -183.644 Base-Backbone interact. energy: -0.182 local terms energy: -183.612518 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -53.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -578.421534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.421534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.421534 (E_RNA) where: Base-Base interactions energy: -405.816 where: short stacking energy: -180.789 Base-Backbone interact. energy: -0.874 local terms energy: -171.732179 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -20.012 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: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -560.863090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.863090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.863090 (E_RNA) where: Base-Base interactions energy: -396.394 where: short stacking energy: -173.197 Base-Backbone interact. energy: -0.220 local terms energy: -164.249709 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -437.681763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.681763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.681763 (E_RNA) where: Base-Base interactions energy: -283.026 where: short stacking energy: -121.641 Base-Backbone interact. energy: -0.623 local terms energy: -154.033085 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -480.229352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.229352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.229352 (E_RNA) where: Base-Base interactions energy: -324.407 where: short stacking energy: -125.901 Base-Backbone interact. energy: -0.320 local terms energy: -155.502401 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -445.169764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.169764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.169764 (E_RNA) where: Base-Base interactions energy: -294.588 where: short stacking energy: -121.030 Base-Backbone interact. energy: 0.398 local terms energy: -150.979759 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -33.496 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: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -322.322066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.322066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.322066 (E_RNA) where: Base-Base interactions energy: -231.083 where: short stacking energy: -101.160 Base-Backbone interact. energy: -0.348 local terms energy: -90.891322 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -13.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -306.214506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.214506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.214506 (E_RNA) where: Base-Base interactions energy: -183.029 where: short stacking energy: -93.344 Base-Backbone interact. energy: 4.212 local terms energy: -127.397079 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -20.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -165.115028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.115028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.115028 (E_RNA) where: Base-Base interactions energy: -63.566 where: short stacking energy: -58.584 Base-Backbone interact. energy: -0.721 local terms energy: -100.828615 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -3.567 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: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -629.864419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.864419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.864419 (E_RNA) where: Base-Base interactions energy: -442.085 where: short stacking energy: -189.039 Base-Backbone interact. energy: 2.981 local terms energy: -190.760358 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -52.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -599.649137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.649137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.649137 (E_RNA) where: Base-Base interactions energy: -409.740 where: short stacking energy: -184.011 Base-Backbone interact. energy: -0.087 local terms energy: -189.822411 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -556.156694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.156694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.156694 (E_RNA) where: Base-Base interactions energy: -390.263 where: short stacking energy: -170.513 Base-Backbone interact. energy: 0.935 local terms energy: -166.828748 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -579.145304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.145304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.145304 (E_RNA) where: Base-Base interactions energy: -399.893 where: short stacking energy: -173.212 Base-Backbone interact. energy: -0.191 local terms energy: -179.060529 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -53.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -519.484469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.484469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.484469 (E_RNA) where: Base-Base interactions energy: -367.216 where: short stacking energy: -155.728 Base-Backbone interact. energy: 0.877 local terms energy: -153.145080 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -411.842812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.842812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.842812 (E_RNA) where: Base-Base interactions energy: -262.798 where: short stacking energy: -143.417 Base-Backbone interact. energy: -1.019 local terms energy: -148.026038 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -478.630863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.630863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.630863 (E_RNA) where: Base-Base interactions energy: -340.287 where: short stacking energy: -143.054 Base-Backbone interact. energy: 1.782 local terms energy: -140.125484 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -347.130516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.130516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.130516 (E_RNA) where: Base-Base interactions energy: -235.039 where: short stacking energy: -122.973 Base-Backbone interact. energy: 0.217 local terms energy: -112.309413 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -24.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -309.130959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.130959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.130959 (E_RNA) where: Base-Base interactions energy: -181.034 where: short stacking energy: -88.807 Base-Backbone interact. energy: 0.519 local terms energy: -128.615793 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -15.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -176.786495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.786495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.786495 (E_RNA) where: Base-Base interactions energy: -63.889 where: short stacking energy: -61.795 Base-Backbone interact. energy: 1.026 local terms energy: -113.923165 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -11.297 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: 385 Temperature: 0.900000 Total energy: -622.569432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.569432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.569432 (E_RNA) where: Base-Base interactions energy: -439.557 where: short stacking energy: -198.019 Base-Backbone interact. energy: -1.202 local terms energy: -181.810782 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -54.635 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: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -592.582547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.582547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.582547 (E_RNA) where: Base-Base interactions energy: -401.695 where: short stacking energy: -176.801 Base-Backbone interact. energy: -0.289 local terms energy: -190.597899 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -54.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -555.146490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.146490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.146490 (E_RNA) where: Base-Base interactions energy: -391.255 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.325 local terms energy: -163.565509 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -24.948 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: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -518.316810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.316810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.316810 (E_RNA) where: Base-Base interactions energy: -351.820 where: short stacking energy: -156.007 Base-Backbone interact. energy: -1.455 local terms energy: -165.041581 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -561.678578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.678578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.678578 (E_RNA) where: Base-Base interactions energy: -400.262 where: short stacking energy: -173.801 Base-Backbone interact. energy: -1.034 local terms energy: -160.382653 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -52.228 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: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -454.392368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.392368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.392368 (E_RNA) where: Base-Base interactions energy: -322.959 where: short stacking energy: -142.489 Base-Backbone interact. energy: 2.457 local terms energy: -133.890240 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -399.753425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.753425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.753425 (E_RNA) where: Base-Base interactions energy: -262.477 where: short stacking energy: -106.289 Base-Backbone interact. energy: 0.770 local terms energy: -138.046698 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -327.567403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.567403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.567403 (E_RNA) where: Base-Base interactions energy: -195.627 where: short stacking energy: -82.517 Base-Backbone interact. energy: -0.238 local terms energy: -131.701580 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -9.660 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: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -299.173657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.173657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.173657 (E_RNA) where: Base-Base interactions energy: -169.904 where: short stacking energy: -83.793 Base-Backbone interact. energy: -0.344 local terms energy: -128.925795 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -19.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -154.295009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.295009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.295009 (E_RNA) where: Base-Base interactions energy: -55.618 where: short stacking energy: -44.745 Base-Backbone interact. energy: -2.006 local terms energy: -96.670712 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: 2.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -634.421695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.421695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.421695 (E_RNA) where: Base-Base interactions energy: -439.726 where: short stacking energy: -188.864 Base-Backbone interact. energy: -1.400 local terms energy: -193.295868 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -36.294 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -27.041 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: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -597.478149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.478149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.478149 (E_RNA) where: Base-Base interactions energy: -412.116 where: short stacking energy: -183.255 Base-Backbone interact. energy: -1.148 local terms energy: -184.214136 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -52.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -549.833286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.833286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.833286 (E_RNA) where: Base-Base interactions energy: -385.117 where: short stacking energy: -168.520 Base-Backbone interact. energy: -0.122 local terms energy: -164.594513 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -28.975 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: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -531.257280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.257280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.257280 (E_RNA) where: Base-Base interactions energy: -369.896 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.653 local terms energy: -160.708748 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -552.168537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.168537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.168537 (E_RNA) where: Base-Base interactions energy: -396.324 where: short stacking energy: -175.177 Base-Backbone interact. energy: -0.037 local terms energy: -155.806737 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -46.748 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: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -500.816235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.816235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.816235 (E_RNA) where: Base-Base interactions energy: -351.232 where: short stacking energy: -136.317 Base-Backbone interact. energy: -0.276 local terms energy: -149.308150 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -414.558535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.558535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.558535 (E_RNA) where: Base-Base interactions energy: -246.270 where: short stacking energy: -125.001 Base-Backbone interact. energy: 1.173 local terms energy: -169.461716 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -348.844607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.844607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.844607 (E_RNA) where: Base-Base interactions energy: -221.113 where: short stacking energy: -97.894 Base-Backbone interact. energy: -0.329 local terms energy: -127.402482 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -19.248 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: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -286.849320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.849320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.849320 (E_RNA) where: Base-Base interactions energy: -168.693 where: short stacking energy: -79.504 Base-Backbone interact. energy: -0.453 local terms energy: -117.703715 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -9.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -155.060593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.060593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.060593 (E_RNA) where: Base-Base interactions energy: -54.711 where: short stacking energy: -48.058 Base-Backbone interact. energy: -1.661 local terms energy: -98.688133 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: 5.122 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: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -633.155241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.155241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.155241 (E_RNA) where: Base-Base interactions energy: -445.785 where: short stacking energy: -199.390 Base-Backbone interact. energy: -1.352 local terms energy: -186.018301 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -55.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -570.148161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.148161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.148161 (E_RNA) where: Base-Base interactions energy: -393.788 where: short stacking energy: -171.740 Base-Backbone interact. energy: -0.876 local terms energy: -175.484050 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -600.287034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.287034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.287034 (E_RNA) where: Base-Base interactions energy: -409.509 where: short stacking energy: -181.489 Base-Backbone interact. energy: 0.136 local terms energy: -190.914690 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -53.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -570.210894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.210894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.210894 (E_RNA) where: Base-Base interactions energy: -386.496 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.353 local terms energy: -183.361284 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -523.975076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.975076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.975076 (E_RNA) where: Base-Base interactions energy: -364.114 where: short stacking energy: -152.487 Base-Backbone interact. energy: 0.565 local terms energy: -160.425813 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -473.628761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.628761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.628761 (E_RNA) where: Base-Base interactions energy: -319.105 where: short stacking energy: -135.907 Base-Backbone interact. energy: 0.434 local terms energy: -154.957896 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -32.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -371.706954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.706954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.706954 (E_RNA) where: Base-Base interactions energy: -227.751 where: short stacking energy: -119.235 Base-Backbone interact. energy: -0.502 local terms energy: -143.454046 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -28.908 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: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -353.167337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.167337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.167337 (E_RNA) where: Base-Base interactions energy: -209.803 where: short stacking energy: -105.936 Base-Backbone interact. energy: -1.156 local terms energy: -142.208361 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -27.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -306.204038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.204038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.204038 (E_RNA) where: Base-Base interactions energy: -187.864 where: short stacking energy: -97.181 Base-Backbone interact. energy: 1.614 local terms energy: -119.953124 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -15.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -153.937919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.937919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.937919 (E_RNA) where: Base-Base interactions energy: -53.684 where: short stacking energy: -42.619 Base-Backbone interact. energy: -0.379 local terms energy: -99.874080 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -2.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -635.524735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.524735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.524735 (E_RNA) where: Base-Base interactions energy: -446.939 where: short stacking energy: -192.512 Base-Backbone interact. energy: -2.050 local terms energy: -186.535555 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -38.803 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -53.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -567.698536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.698536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.698536 (E_RNA) where: Base-Base interactions energy: -391.758 where: short stacking energy: -165.417 Base-Backbone interact. energy: -0.846 local terms energy: -175.094626 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -47.248 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: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -576.411924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.411924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.411924 (E_RNA) where: Base-Base interactions energy: -394.988 where: short stacking energy: -180.592 Base-Backbone interact. energy: -0.204 local terms energy: -181.219635 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -54.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -578.024840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.024840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.024840 (E_RNA) where: Base-Base interactions energy: -397.418 where: short stacking energy: -180.850 Base-Backbone interact. energy: -0.336 local terms energy: -180.271070 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -57.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -501.710149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.710149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.710149 (E_RNA) where: Base-Base interactions energy: -357.822 where: short stacking energy: -141.529 Base-Backbone interact. energy: -0.932 local terms energy: -142.956098 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -30.468 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: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -481.589115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.589115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.589115 (E_RNA) where: Base-Base interactions energy: -344.222 where: short stacking energy: -141.517 Base-Backbone interact. energy: 1.275 local terms energy: -138.641614 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -20.983 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: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -355.217746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.217746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.217746 (E_RNA) where: Base-Base interactions energy: -221.021 where: short stacking energy: -100.970 Base-Backbone interact. energy: -0.245 local terms energy: -133.951824 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -23.800 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: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -349.257417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.257417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.257417 (E_RNA) where: Base-Base interactions energy: -212.084 where: short stacking energy: -104.569 Base-Backbone interact. energy: -0.722 local terms energy: -136.451499 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -28.934 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: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -301.024037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.024037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.024037 (E_RNA) where: Base-Base interactions energy: -182.822 where: short stacking energy: -84.474 Base-Backbone interact. energy: -1.662 local terms energy: -116.540212 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -13.714 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: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -177.687400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.687400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.687400 (E_RNA) where: Base-Base interactions energy: -61.548 where: short stacking energy: -61.472 Base-Backbone interact. energy: -0.473 local terms energy: -115.666359 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -6.236 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: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -626.984592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.984592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.984592 (E_RNA) where: Base-Base interactions energy: -430.185 where: short stacking energy: -194.529 Base-Backbone interact. energy: -1.549 local terms energy: -195.249679 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -38.320 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -53.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -604.717157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.717157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.717157 (E_RNA) where: Base-Base interactions energy: -418.044 where: short stacking energy: -183.936 Base-Backbone interact. energy: 2.134 local terms energy: -188.807766 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -52.659 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: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -569.620209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.620209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.620209 (E_RNA) where: Base-Base interactions energy: -384.210 where: short stacking energy: -173.947 Base-Backbone interact. energy: -1.399 local terms energy: -184.011585 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -589.338561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.338561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.338561 (E_RNA) where: Base-Base interactions energy: -413.845 where: short stacking energy: -181.745 Base-Backbone interact. energy: -0.817 local terms energy: -174.676377 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -22.269 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: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -500.046126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.046126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.046126 (E_RNA) where: Base-Base interactions energy: -352.088 where: short stacking energy: -144.094 Base-Backbone interact. energy: 0.090 local terms energy: -148.048497 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -23.980 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: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -468.374902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.374902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.374902 (E_RNA) where: Base-Base interactions energy: -319.381 where: short stacking energy: -129.582 Base-Backbone interact. energy: -0.476 local terms energy: -148.517611 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -359.946682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.946682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.946682 (E_RNA) where: Base-Base interactions energy: -222.321 where: short stacking energy: -105.892 Base-Backbone interact. energy: -0.315 local terms energy: -137.310624 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -23.534 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: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -321.685040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.685040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.685040 (E_RNA) where: Base-Base interactions energy: -193.169 where: short stacking energy: -87.291 Base-Backbone interact. energy: -0.963 local terms energy: -127.552685 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -8.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -321.554732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.554732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.554732 (E_RNA) where: Base-Base interactions energy: -206.741 where: short stacking energy: -91.919 Base-Backbone interact. energy: -0.835 local terms energy: -113.978948 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -17.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -161.100889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.100889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.100889 (E_RNA) where: Base-Base interactions energy: -64.348 where: short stacking energy: -56.191 Base-Backbone interact. energy: 1.302 local terms energy: -98.054950 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -3.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -614.665099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.665099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.665099 (E_RNA) where: Base-Base interactions energy: -416.986 where: short stacking energy: -190.657 Base-Backbone interact. energy: -0.528 local terms energy: -197.150696 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -53.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -619.872123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.872123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.872123 (E_RNA) where: Base-Base interactions energy: -439.380 where: short stacking energy: -193.946 Base-Backbone interact. energy: -0.725 local terms energy: -179.766911 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -54.590 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: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -585.991256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.991256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.991256 (E_RNA) where: Base-Base interactions energy: -411.689 where: short stacking energy: -182.738 Base-Backbone interact. energy: -0.639 local terms energy: -173.663855 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -52.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -550.894126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.894126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.894126 (E_RNA) where: Base-Base interactions energy: -376.814 where: short stacking energy: -166.914 Base-Backbone interact. energy: 1.647 local terms energy: -175.727145 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -502.221459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.221459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.221459 (E_RNA) where: Base-Base interactions energy: -346.728 where: short stacking energy: -140.998 Base-Backbone interact. energy: -1.592 local terms energy: -153.902325 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -32.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -469.370242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.370242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.370242 (E_RNA) where: Base-Base interactions energy: -327.392 where: short stacking energy: -147.043 Base-Backbone interact. energy: 2.917 local terms energy: -144.894355 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -32.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -368.738443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.738443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.738443 (E_RNA) where: Base-Base interactions energy: -229.000 where: short stacking energy: -103.710 Base-Backbone interact. energy: -1.033 local terms energy: -138.705291 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -318.274360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.274360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.274360 (E_RNA) where: Base-Base interactions energy: -192.809 where: short stacking energy: -86.225 Base-Backbone interact. energy: 0.317 local terms energy: -125.782926 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -11.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -345.404817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.404817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.404817 (E_RNA) where: Base-Base interactions energy: -221.376 where: short stacking energy: -109.303 Base-Backbone interact. energy: 1.420 local terms energy: -125.448733 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -16.638 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: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -225.122620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.122620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.122620 (E_RNA) where: Base-Base interactions energy: -116.433 where: short stacking energy: -76.891 Base-Backbone interact. energy: 0.858 local terms energy: -109.547955 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -5.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -614.310009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.310009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.310009 (E_RNA) where: Base-Base interactions energy: -424.310 where: short stacking energy: -191.449 Base-Backbone interact. energy: -0.630 local terms energy: -189.370795 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -605.227129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.227129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.227129 (E_RNA) where: Base-Base interactions energy: -412.485 where: short stacking energy: -187.699 Base-Backbone interact. energy: -0.607 local terms energy: -192.134734 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -26.842 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: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -597.544966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.544966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.544966 (E_RNA) where: Base-Base interactions energy: -415.855 where: short stacking energy: -190.447 Base-Backbone interact. energy: -0.242 local terms energy: -181.448011 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -570.237393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.237393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.237393 (E_RNA) where: Base-Base interactions energy: -405.904 where: short stacking energy: -178.505 Base-Backbone interact. energy: 0.576 local terms energy: -164.908939 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -15.649 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: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -517.879859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.879859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.879859 (E_RNA) where: Base-Base interactions energy: -359.403 where: short stacking energy: -137.544 Base-Backbone interact. energy: 1.173 local terms energy: -159.649708 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -483.758437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.758437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.758437 (E_RNA) where: Base-Base interactions energy: -325.994 where: short stacking energy: -140.426 Base-Backbone interact. energy: -0.854 local terms energy: -156.910615 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -367.119996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.119996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.119996 (E_RNA) where: Base-Base interactions energy: -242.670 where: short stacking energy: -125.235 Base-Backbone interact. energy: 0.483 local terms energy: -124.933083 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -28.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -340.768656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.768656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.768656 (E_RNA) where: Base-Base interactions energy: -207.518 where: short stacking energy: -104.712 Base-Backbone interact. energy: -0.442 local terms energy: -132.808286 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -14.353 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: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -299.126990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.126990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.126990 (E_RNA) where: Base-Base interactions energy: -189.220 where: short stacking energy: -84.918 Base-Backbone interact. energy: -1.975 local terms energy: -107.932364 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -9.333 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: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -234.593709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.593709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.593709 (E_RNA) where: Base-Base interactions energy: -127.350 where: short stacking energy: -56.074 Base-Backbone interact. energy: 0.894 local terms energy: -108.137933 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: 2.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -607.822324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.822324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.822324 (E_RNA) where: Base-Base interactions energy: -418.823 where: short stacking energy: -191.465 Base-Backbone interact. energy: -0.022 local terms energy: -188.977890 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -57.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -603.112248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.112248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.112248 (E_RNA) where: Base-Base interactions energy: -420.751 where: short stacking energy: -199.021 Base-Backbone interact. energy: -0.418 local terms energy: -181.942499 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -59.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -569.767709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.767709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.767709 (E_RNA) where: Base-Base interactions energy: -397.685 where: short stacking energy: -176.096 Base-Backbone interact. energy: -0.603 local terms energy: -171.479494 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -27.744 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: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -582.336531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.336531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.336531 (E_RNA) where: Base-Base interactions energy: -410.562 where: short stacking energy: -168.804 Base-Backbone interact. energy: -0.683 local terms energy: -171.091998 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -498.848911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.848911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.848911 (E_RNA) where: Base-Base interactions energy: -345.540 where: short stacking energy: -143.215 Base-Backbone interact. energy: 0.150 local terms energy: -153.459258 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -506.579264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.579264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.579264 (E_RNA) where: Base-Base interactions energy: -348.110 where: short stacking energy: -161.796 Base-Backbone interact. energy: 0.169 local terms energy: -158.638463 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -404.421715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.421715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.421715 (E_RNA) where: Base-Base interactions energy: -259.867 where: short stacking energy: -135.570 Base-Backbone interact. energy: 0.628 local terms energy: -145.183206 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -335.779338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.779338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.779338 (E_RNA) where: Base-Base interactions energy: -216.343 where: short stacking energy: -117.493 Base-Backbone interact. energy: -1.979 local terms energy: -117.457986 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -27.823 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: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -312.775428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.775428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.775428 (E_RNA) where: Base-Base interactions energy: -187.206 where: short stacking energy: -97.288 Base-Backbone interact. energy: -0.566 local terms energy: -125.002869 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -19.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -245.005767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.005767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.005767 (E_RNA) where: Base-Base interactions energy: -162.498 where: short stacking energy: -82.981 Base-Backbone interact. energy: 0.221 local terms energy: -82.729173 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -3.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -615.260581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.260581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.260581 (E_RNA) where: Base-Base interactions energy: -418.397 where: short stacking energy: -186.855 Base-Backbone interact. energy: -1.159 local terms energy: -195.704300 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -599.915087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.915087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.915087 (E_RNA) where: Base-Base interactions energy: -409.316 where: short stacking energy: -183.712 Base-Backbone interact. energy: -0.050 local terms energy: -190.549016 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -27.178 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: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -565.017207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.017207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.017207 (E_RNA) where: Base-Base interactions energy: -397.945 where: short stacking energy: -173.698 Base-Backbone interact. energy: 0.882 local terms energy: -167.954057 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -19.770 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: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -587.436725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.436725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.436725 (E_RNA) where: Base-Base interactions energy: -412.155 where: short stacking energy: -180.536 Base-Backbone interact. energy: -0.687 local terms energy: -174.594438 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -53.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -473.762537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.762537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.762537 (E_RNA) where: Base-Base interactions energy: -333.991 where: short stacking energy: -145.195 Base-Backbone interact. energy: -0.427 local terms energy: -139.344380 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -492.200073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.200073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.200073 (E_RNA) where: Base-Base interactions energy: -326.520 where: short stacking energy: -155.560 Base-Backbone interact. energy: -0.109 local terms energy: -165.571365 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -411.125340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.125340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.125340 (E_RNA) where: Base-Base interactions energy: -266.029 where: short stacking energy: -131.519 Base-Backbone interact. energy: -0.491 local terms energy: -144.604466 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -37.977 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -32.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -348.336730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.336730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.336730 (E_RNA) where: Base-Base interactions energy: -226.774 where: short stacking energy: -114.957 Base-Backbone interact. energy: -0.967 local terms energy: -120.595407 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -301.731845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.731845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.731845 (E_RNA) where: Base-Base interactions energy: -192.907 where: short stacking energy: -90.027 Base-Backbone interact. energy: -0.385 local terms energy: -108.439791 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -10.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -247.448487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.448487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.448487 (E_RNA) where: Base-Base interactions energy: -137.526 where: short stacking energy: -88.185 Base-Backbone interact. energy: -0.313 local terms energy: -109.609390 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -5.758 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: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -612.108656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.108656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.108656 (E_RNA) where: Base-Base interactions energy: -428.056 where: short stacking energy: -196.304 Base-Backbone interact. energy: 0.458 local terms energy: -184.510675 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -55.307 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: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -605.194045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.194045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.194045 (E_RNA) where: Base-Base interactions energy: -405.337 where: short stacking energy: -188.678 Base-Backbone interact. energy: -0.059 local terms energy: -199.797562 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -55.670 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: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -592.151357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.151357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.151357 (E_RNA) where: Base-Base interactions energy: -418.379 where: short stacking energy: -187.648 Base-Backbone interact. energy: 0.311 local terms energy: -174.082705 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -55.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -541.142751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.142751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.142751 (E_RNA) where: Base-Base interactions energy: -373.675 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.041 local terms energy: -167.427047 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -528.618645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.618645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.618645 (E_RNA) where: Base-Base interactions energy: -358.101 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.286 local terms energy: -170.231245 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -25.457 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: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -464.302694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.302694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.302694 (E_RNA) where: Base-Base interactions energy: -324.162 where: short stacking energy: -142.441 Base-Backbone interact. energy: 1.286 local terms energy: -141.426950 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -315.542988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.542988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.542988 (E_RNA) where: Base-Base interactions energy: -184.025 where: short stacking energy: -101.623 Base-Backbone interact. energy: -0.085 local terms energy: -131.433074 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -18.809 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: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -397.652810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.652810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.652810 (E_RNA) where: Base-Base interactions energy: -255.725 where: short stacking energy: -127.637 Base-Backbone interact. energy: -0.162 local terms energy: -141.765909 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -293.681368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.681368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.681368 (E_RNA) where: Base-Base interactions energy: -169.132 where: short stacking energy: -70.592 Base-Backbone interact. energy: 0.021 local terms energy: -124.570392 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -14.864 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: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -230.239668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.239668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.239668 (E_RNA) where: Base-Base interactions energy: -117.012 where: short stacking energy: -76.598 Base-Backbone interact. energy: 0.210 local terms energy: -113.437460 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -15.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -609.863403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.863403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.863403 (E_RNA) where: Base-Base interactions energy: -422.729 where: short stacking energy: -187.347 Base-Backbone interact. energy: -0.582 local terms energy: -186.552765 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -29.843 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: 2, replica: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -609.857323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.857323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.857323 (E_RNA) where: Base-Base interactions energy: -426.922 where: short stacking energy: -183.663 Base-Backbone interact. energy: -0.152 local terms energy: -182.783214 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -55.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -598.203293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.203293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.203293 (E_RNA) where: Base-Base interactions energy: -417.639 where: short stacking energy: -183.044 Base-Backbone interact. energy: -0.101 local terms energy: -180.463468 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -34.292 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -54.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -549.192191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.192191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.192191 (E_RNA) where: Base-Base interactions energy: -392.090 where: short stacking energy: -165.678 Base-Backbone interact. energy: 2.501 local terms energy: -159.602637 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -38.576 flat angles P-C4'-P energy: -15.740 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: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -525.235830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.235830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.235830 (E_RNA) where: Base-Base interactions energy: -364.811 where: short stacking energy: -168.097 Base-Backbone interact. energy: -0.218 local terms energy: -160.206787 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -17.389 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: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -461.187556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.187556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.187556 (E_RNA) where: Base-Base interactions energy: -322.145 where: short stacking energy: -136.174 Base-Backbone interact. energy: -0.162 local terms energy: -138.880845 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -28.753 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: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -334.889406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.889406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.889406 (E_RNA) where: Base-Base interactions energy: -205.536 where: short stacking energy: -106.943 Base-Backbone interact. energy: -0.975 local terms energy: -128.378885 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -21.326 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: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -368.097395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.097395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.097395 (E_RNA) where: Base-Base interactions energy: -231.198 where: short stacking energy: -114.377 Base-Backbone interact. energy: -0.419 local terms energy: -136.480658 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -283.989046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.989046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.989046 (E_RNA) where: Base-Base interactions energy: -179.040 where: short stacking energy: -89.446 Base-Backbone interact. energy: 1.578 local terms energy: -106.526961 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -12.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -205.576043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.576043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.576043 (E_RNA) where: Base-Base interactions energy: -105.565 where: short stacking energy: -62.759 Base-Backbone interact. energy: -0.922 local terms energy: -99.088675 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -0.295 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: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -607.986227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.986227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.986227 (E_RNA) where: Base-Base interactions energy: -414.371 where: short stacking energy: -181.835 Base-Backbone interact. energy: -0.017 local terms energy: -193.598196 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -54.184 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: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -604.226831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.226831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.226831 (E_RNA) where: Base-Base interactions energy: -417.676 where: short stacking energy: -191.918 Base-Backbone interact. energy: -0.007 local terms energy: -186.543746 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -56.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -583.084090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.084090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.084090 (E_RNA) where: Base-Base interactions energy: -403.992 where: short stacking energy: -189.266 Base-Backbone interact. energy: -0.139 local terms energy: -178.952549 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -50.473 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: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -545.830220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.830220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.830220 (E_RNA) where: Base-Base interactions energy: -386.417 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.627 local terms energy: -158.786299 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -486.825651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.825651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.825651 (E_RNA) where: Base-Base interactions energy: -325.663 where: short stacking energy: -150.198 Base-Backbone interact. energy: -0.505 local terms energy: -160.657402 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -33.808 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -455.504946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.504946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.504946 (E_RNA) where: Base-Base interactions energy: -301.790 where: short stacking energy: -125.003 Base-Backbone interact. energy: -0.175 local terms energy: -153.540127 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -30.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -367.176190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.176190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.176190 (E_RNA) where: Base-Base interactions energy: -236.431 where: short stacking energy: -121.717 Base-Backbone interact. energy: -0.205 local terms energy: -130.540616 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -34.087 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: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -333.821149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.821149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.821149 (E_RNA) where: Base-Base interactions energy: -201.906 where: short stacking energy: -102.606 Base-Backbone interact. energy: -0.059 local terms energy: -131.856810 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -23.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -302.865979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.865979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.865979 (E_RNA) where: Base-Base interactions energy: -196.139 where: short stacking energy: -92.723 Base-Backbone interact. energy: -0.965 local terms energy: -105.762407 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -10.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -208.627053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.627053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.627053 (E_RNA) where: Base-Base interactions energy: -109.974 where: short stacking energy: -59.156 Base-Backbone interact. energy: -0.245 local terms energy: -98.407582 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -4.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -615.435315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.435315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.435315 (E_RNA) where: Base-Base interactions energy: -423.336 where: short stacking energy: -186.933 Base-Backbone interact. energy: -0.544 local terms energy: -191.554709 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -55.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -601.697160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.697160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.697160 (E_RNA) where: Base-Base interactions energy: -401.617 where: short stacking energy: -178.851 Base-Backbone interact. energy: -0.532 local terms energy: -199.548501 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -54.620 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: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -588.688168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.688168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.688168 (E_RNA) where: Base-Base interactions energy: -397.433 where: short stacking energy: -175.782 Base-Backbone interact. energy: -0.717 local terms energy: -190.539058 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -54.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -543.872887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.872887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.872887 (E_RNA) where: Base-Base interactions energy: -373.369 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.377 local terms energy: -170.127014 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -509.323893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.323893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.323893 (E_RNA) where: Base-Base interactions energy: -334.359 where: short stacking energy: -143.466 Base-Backbone interact. energy: 0.406 local terms energy: -175.371381 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -42.601 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: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -499.143822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.143822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.143822 (E_RNA) where: Base-Base interactions energy: -337.069 where: short stacking energy: -149.829 Base-Backbone interact. energy: 0.713 local terms energy: -162.788260 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -36.919 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -349.706130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.706130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.706130 (E_RNA) where: Base-Base interactions energy: -229.129 where: short stacking energy: -113.466 Base-Backbone interact. energy: 0.398 local terms energy: -120.974275 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -17.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -342.991225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.991225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.991225 (E_RNA) where: Base-Base interactions energy: -206.464 where: short stacking energy: -117.599 Base-Backbone interact. energy: -0.534 local terms energy: -135.993484 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -25.026 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: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -301.311401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.311401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.311401 (E_RNA) where: Base-Base interactions energy: -188.169 where: short stacking energy: -100.945 Base-Backbone interact. energy: -0.676 local terms energy: -112.465713 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -17.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -152.578694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.578694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.578694 (E_RNA) where: Base-Base interactions energy: -62.586 where: short stacking energy: -51.192 Base-Backbone interact. energy: 1.026 local terms energy: -91.019182 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: 4.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -616.724213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.724213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.724213 (E_RNA) where: Base-Base interactions energy: -422.981 where: short stacking energy: -181.076 Base-Backbone interact. energy: -2.186 local terms energy: -191.557244 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -54.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -613.694193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.694193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.694193 (E_RNA) where: Base-Base interactions energy: -420.242 where: short stacking energy: -190.932 Base-Backbone interact. energy: -0.054 local terms energy: -193.398032 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -56.272 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: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -588.371286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.371286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.371286 (E_RNA) where: Base-Base interactions energy: -415.512 where: short stacking energy: -189.284 Base-Backbone interact. energy: 0.258 local terms energy: -173.117084 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -52.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -557.077819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.077819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.077819 (E_RNA) where: Base-Base interactions energy: -391.231 where: short stacking energy: -167.081 Base-Backbone interact. energy: 1.186 local terms energy: -167.032685 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -44.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -515.950630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.950630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.950630 (E_RNA) where: Base-Base interactions energy: -353.315 where: short stacking energy: -164.059 Base-Backbone interact. energy: -1.479 local terms energy: -161.156715 where: bonds (distance) C4'-P energy: -35.998 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -460.191296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.191296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.191296 (E_RNA) where: Base-Base interactions energy: -315.685 where: short stacking energy: -135.452 Base-Backbone interact. energy: -0.051 local terms energy: -144.455558 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -375.091987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.091987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.091987 (E_RNA) where: Base-Base interactions energy: -245.518 where: short stacking energy: -119.357 Base-Backbone interact. energy: -1.179 local terms energy: -128.394248 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -25.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -351.151608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.151608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.151608 (E_RNA) where: Base-Base interactions energy: -220.570 where: short stacking energy: -102.986 Base-Backbone interact. energy: -0.927 local terms energy: -129.655108 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -12.704 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: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -297.066018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.066018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.066018 (E_RNA) where: Base-Base interactions energy: -164.397 where: short stacking energy: -92.493 Base-Backbone interact. energy: -0.485 local terms energy: -132.184473 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -13.367 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: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -217.331209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.331209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.331209 (E_RNA) where: Base-Base interactions energy: -107.684 where: short stacking energy: -65.411 Base-Backbone interact. energy: 1.134 local terms energy: -110.781043 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -17.062 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: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -621.949339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.949339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.949339 (E_RNA) where: Base-Base interactions energy: -427.497 where: short stacking energy: -183.973 Base-Backbone interact. energy: -1.125 local terms energy: -193.327449 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -606.309237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.309237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.309237 (E_RNA) where: Base-Base interactions energy: -426.674 where: short stacking energy: -187.947 Base-Backbone interact. energy: -0.202 local terms energy: -179.433972 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -56.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -588.492002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.492002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.492002 (E_RNA) where: Base-Base interactions energy: -412.852 where: short stacking energy: -193.755 Base-Backbone interact. energy: -0.208 local terms energy: -175.431819 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -56.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -527.019524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.019524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.019524 (E_RNA) where: Base-Base interactions energy: -363.637 where: short stacking energy: -168.204 Base-Backbone interact. energy: 0.195 local terms energy: -163.577350 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -45.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -541.534421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.534421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.534421 (E_RNA) where: Base-Base interactions energy: -378.132 where: short stacking energy: -152.857 Base-Backbone interact. energy: -0.837 local terms energy: -162.564812 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -43.756 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: 399 Temperature: 1.150000 Total energy: -449.731985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.731985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.731985 (E_RNA) where: Base-Base interactions energy: -304.187 where: short stacking energy: -141.827 Base-Backbone interact. energy: -0.315 local terms energy: -145.229525 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -348.982102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.982102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.982102 (E_RNA) where: Base-Base interactions energy: -219.110 where: short stacking energy: -105.401 Base-Backbone interact. energy: 0.459 local terms energy: -130.331374 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -11.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -318.401050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.401050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.401050 (E_RNA) where: Base-Base interactions energy: -183.570 where: short stacking energy: -99.864 Base-Backbone interact. energy: 3.116 local terms energy: -137.947623 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -22.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -302.627543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.627543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.627543 (E_RNA) where: Base-Base interactions energy: -183.322 where: short stacking energy: -87.582 Base-Backbone interact. energy: -0.650 local terms energy: -118.655885 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -17.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -209.385038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.385038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.385038 (E_RNA) where: Base-Base interactions energy: -99.661 where: short stacking energy: -54.148 Base-Backbone interact. energy: 2.375 local terms energy: -112.098697 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -0.649 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: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -609.465933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.465933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.465933 (E_RNA) where: Base-Base interactions energy: -411.686 where: short stacking energy: -181.615 Base-Backbone interact. energy: -0.381 local terms energy: -197.399013 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -31.952 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: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -596.530869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.530869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.530869 (E_RNA) where: Base-Base interactions energy: -420.602 where: short stacking energy: -177.674 Base-Backbone interact. energy: -0.971 local terms energy: -174.958279 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -24.917 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: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -588.098250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.098250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.098250 (E_RNA) where: Base-Base interactions energy: -397.403 where: short stacking energy: -180.897 Base-Backbone interact. energy: 1.263 local terms energy: -191.958552 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -55.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -533.163949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.163949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.163949 (E_RNA) where: Base-Base interactions energy: -359.524 where: short stacking energy: -158.522 Base-Backbone interact. energy: 0.027 local terms energy: -173.666639 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -43.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -526.498259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.498259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.498259 (E_RNA) where: Base-Base interactions energy: -364.119 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.554 local terms energy: -161.824823 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -44.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -463.211200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.211200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.211200 (E_RNA) where: Base-Base interactions energy: -309.204 where: short stacking energy: -149.311 Base-Backbone interact. energy: -0.271 local terms energy: -153.735799 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -356.697493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.697493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.697493 (E_RNA) where: Base-Base interactions energy: -226.252 where: short stacking energy: -119.672 Base-Backbone interact. energy: -0.335 local terms energy: -130.111078 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -26.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -345.015916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.015916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.015916 (E_RNA) where: Base-Base interactions energy: -220.679 where: short stacking energy: -113.648 Base-Backbone interact. energy: -0.243 local terms energy: -124.094095 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -19.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -286.347503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.347503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.347503 (E_RNA) where: Base-Base interactions energy: -168.274 where: short stacking energy: -88.164 Base-Backbone interact. energy: -0.451 local terms energy: -117.622948 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -12.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -234.993827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.993827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.993827 (E_RNA) where: Base-Base interactions energy: -126.454 where: short stacking energy: -80.788 Base-Backbone interact. energy: -0.617 local terms energy: -107.922895 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -8.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -602.012589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.012589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.012589 (E_RNA) where: Base-Base interactions energy: -405.083 where: short stacking energy: -181.175 Base-Backbone interact. energy: -1.019 local terms energy: -195.909806 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -55.071 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: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -610.742403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.742403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.742403 (E_RNA) where: Base-Base interactions energy: -427.451 where: short stacking energy: -183.558 Base-Backbone interact. energy: -0.701 local terms energy: -182.590818 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -592.757257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.757257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.757257 (E_RNA) where: Base-Base interactions energy: -407.374 where: short stacking energy: -186.072 Base-Backbone interact. energy: -0.028 local terms energy: -185.354659 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -27.396 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: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -551.591078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.591078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.591078 (E_RNA) where: Base-Base interactions energy: -385.567 where: short stacking energy: -172.021 Base-Backbone interact. energy: -0.188 local terms energy: -165.836136 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -47.359 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: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -537.742606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.742606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.742606 (E_RNA) where: Base-Base interactions energy: -366.564 where: short stacking energy: -160.036 Base-Backbone interact. energy: -0.491 local terms energy: -170.688210 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -37.073 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -456.000517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.000517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.000517 (E_RNA) where: Base-Base interactions energy: -306.195 where: short stacking energy: -130.195 Base-Backbone interact. energy: -0.378 local terms energy: -149.427338 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -360.550358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.550358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.550358 (E_RNA) where: Base-Base interactions energy: -229.681 where: short stacking energy: -108.549 Base-Backbone interact. energy: -1.062 local terms energy: -129.807006 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -16.440 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: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -383.966259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.966259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.966259 (E_RNA) where: Base-Base interactions energy: -248.864 where: short stacking energy: -112.195 Base-Backbone interact. energy: -1.917 local terms energy: -133.185549 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -36.105 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -21.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -290.580521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.580521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.580521 (E_RNA) where: Base-Base interactions energy: -163.111 where: short stacking energy: -95.525 Base-Backbone interact. energy: -0.219 local terms energy: -127.250925 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -18.321 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: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -227.658704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.658704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.658704 (E_RNA) where: Base-Base interactions energy: -119.632 where: short stacking energy: -72.632 Base-Backbone interact. energy: -0.752 local terms energy: -107.274320 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -12.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -612.096008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.096008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.096008 (E_RNA) where: Base-Base interactions energy: -427.881 where: short stacking energy: -182.552 Base-Backbone interact. energy: -2.125 local terms energy: -182.090150 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -27.008 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: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -607.981762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.981762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.981762 (E_RNA) where: Base-Base interactions energy: -418.364 where: short stacking energy: -192.385 Base-Backbone interact. energy: -0.458 local terms energy: -189.159760 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -53.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -589.712564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.712564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.712564 (E_RNA) where: Base-Base interactions energy: -415.356 where: short stacking energy: -182.713 Base-Backbone interact. energy: -0.017 local terms energy: -174.340479 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -53.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -560.716865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.716865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.716865 (E_RNA) where: Base-Base interactions energy: -395.405 where: short stacking energy: -172.042 Base-Backbone interact. energy: -0.883 local terms energy: -164.428027 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -462.834662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.834662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.834662 (E_RNA) where: Base-Base interactions energy: -312.350 where: short stacking energy: -136.783 Base-Backbone interact. energy: -0.203 local terms energy: -150.280875 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -520.067044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.067044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.067044 (E_RNA) where: Base-Base interactions energy: -359.250 where: short stacking energy: -145.859 Base-Backbone interact. energy: -0.981 local terms energy: -159.835825 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -369.640168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.640168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.640168 (E_RNA) where: Base-Base interactions energy: -237.569 where: short stacking energy: -118.997 Base-Backbone interact. energy: -0.662 local terms energy: -131.409308 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -22.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -323.804908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.804908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.804908 (E_RNA) where: Base-Base interactions energy: -205.929 where: short stacking energy: -97.440 Base-Backbone interact. energy: -0.514 local terms energy: -117.361795 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -15.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -273.427861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.427861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.427861 (E_RNA) where: Base-Base interactions energy: -176.513 where: short stacking energy: -97.578 Base-Backbone interact. energy: 2.217 local terms energy: -99.132258 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -13.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -289.099115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.099115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.099115 (E_RNA) where: Base-Base interactions energy: -181.380 where: short stacking energy: -92.051 Base-Backbone interact. energy: 0.191 local terms energy: -107.910063 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -11.291 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: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -619.373877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.373877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.373877 (E_RNA) where: Base-Base interactions energy: -429.223 where: short stacking energy: -183.672 Base-Backbone interact. energy: -2.093 local terms energy: -188.057537 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -51.152 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: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -590.120833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.120833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.120833 (E_RNA) where: Base-Base interactions energy: -414.145 where: short stacking energy: -179.170 Base-Backbone interact. energy: -0.282 local terms energy: -175.693559 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -53.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -590.564250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.564250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.564250 (E_RNA) where: Base-Base interactions energy: -408.125 where: short stacking energy: -183.576 Base-Backbone interact. energy: -0.034 local terms energy: -182.404847 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -544.935638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.935638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.935638 (E_RNA) where: Base-Base interactions energy: -384.641 where: short stacking energy: -159.447 Base-Backbone interact. energy: -0.676 local terms energy: -159.618129 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -456.207127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.207127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.207127 (E_RNA) where: Base-Base interactions energy: -313.035 where: short stacking energy: -138.926 Base-Backbone interact. energy: -0.175 local terms energy: -142.997164 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -33.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -482.833876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.833876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.833876 (E_RNA) where: Base-Base interactions energy: -315.112 where: short stacking energy: -154.378 Base-Backbone interact. energy: -1.119 local terms energy: -166.603526 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -389.955617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.955617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.955617 (E_RNA) where: Base-Base interactions energy: -249.684 where: short stacking energy: -113.167 Base-Backbone interact. energy: -3.224 local terms energy: -137.047426 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -25.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -309.052462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.052462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.052462 (E_RNA) where: Base-Base interactions energy: -196.247 where: short stacking energy: -85.324 Base-Backbone interact. energy: -1.081 local terms energy: -111.724078 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -2.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -292.085334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.085334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.085334 (E_RNA) where: Base-Base interactions energy: -176.459 where: short stacking energy: -89.373 Base-Backbone interact. energy: -0.500 local terms energy: -115.126245 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -9.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -299.194554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.194554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.194554 (E_RNA) where: Base-Base interactions energy: -187.114 where: short stacking energy: -73.064 Base-Backbone interact. energy: -1.761 local terms energy: -110.319618 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -10.484 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: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -611.935609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.935609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.935609 (E_RNA) where: Base-Base interactions energy: -426.684 where: short stacking energy: -188.447 Base-Backbone interact. energy: -0.249 local terms energy: -185.002280 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -54.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -598.196080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.196080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.196080 (E_RNA) where: Base-Base interactions energy: -417.478 where: short stacking energy: -186.830 Base-Backbone interact. energy: -1.050 local terms energy: -179.668537 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -49.726 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: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -594.077150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.077150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.077150 (E_RNA) where: Base-Base interactions energy: -405.319 where: short stacking energy: -186.031 Base-Backbone interact. energy: -0.562 local terms energy: -188.195877 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -58.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -561.482023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.482023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.482023 (E_RNA) where: Base-Base interactions energy: -385.867 where: short stacking energy: -169.990 Base-Backbone interact. energy: -0.055 local terms energy: -175.560693 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -483.454966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.454966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.454966 (E_RNA) where: Base-Base interactions energy: -326.544 where: short stacking energy: -147.160 Base-Backbone interact. energy: -0.413 local terms energy: -156.498057 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -464.090533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.090533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.090533 (E_RNA) where: Base-Base interactions energy: -321.319 where: short stacking energy: -140.158 Base-Backbone interact. energy: 0.619 local terms energy: -143.389903 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -371.989183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.989183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.989183 (E_RNA) where: Base-Base interactions energy: -244.966 where: short stacking energy: -109.352 Base-Backbone interact. energy: -0.634 local terms energy: -126.389332 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -17.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -265.910049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.910049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.910049 (E_RNA) where: Base-Base interactions energy: -156.488 where: short stacking energy: -89.469 Base-Backbone interact. energy: -1.319 local terms energy: -108.103695 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -349.656027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.656027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.656027 (E_RNA) where: Base-Base interactions energy: -207.183 where: short stacking energy: -94.227 Base-Backbone interact. energy: -1.643 local terms energy: -140.830622 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -22.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -316.084182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.084182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.084182 (E_RNA) where: Base-Base interactions energy: -201.045 where: short stacking energy: -89.948 Base-Backbone interact. energy: -0.246 local terms energy: -114.792605 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -10.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -617.350844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.350844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.350844 (E_RNA) where: Base-Base interactions energy: -425.350 where: short stacking energy: -196.199 Base-Backbone interact. energy: -0.004 local terms energy: -191.995993 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -26.432 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: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -602.203240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.203240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.203240 (E_RNA) where: Base-Base interactions energy: -412.200 where: short stacking energy: -181.783 Base-Backbone interact. energy: -0.634 local terms energy: -189.369144 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -53.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -590.446084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.446084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.446084 (E_RNA) where: Base-Base interactions energy: -425.685 where: short stacking energy: -174.141 Base-Backbone interact. energy: -1.143 local terms energy: -163.617639 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -537.556499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.556499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.556499 (E_RNA) where: Base-Base interactions energy: -372.961 where: short stacking energy: -178.294 Base-Backbone interact. energy: 0.686 local terms energy: -165.281530 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -22.135 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: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -496.906942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.906942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.906942 (E_RNA) where: Base-Base interactions energy: -331.227 where: short stacking energy: -155.213 Base-Backbone interact. energy: -0.909 local terms energy: -164.770680 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -478.827513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.827513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.827513 (E_RNA) where: Base-Base interactions energy: -340.476 where: short stacking energy: -126.144 Base-Backbone interact. energy: -0.150 local terms energy: -138.201793 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -26.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -351.448452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.448452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.448452 (E_RNA) where: Base-Base interactions energy: -227.645 where: short stacking energy: -102.420 Base-Backbone interact. energy: -0.244 local terms energy: -123.559284 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -14.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -348.629476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.629476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.629476 (E_RNA) where: Base-Base interactions energy: -209.367 where: short stacking energy: -97.578 Base-Backbone interact. energy: -0.331 local terms energy: -138.932076 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -21.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -276.631152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.631152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.631152 (E_RNA) where: Base-Base interactions energy: -169.785 where: short stacking energy: -101.783 Base-Backbone interact. energy: -0.589 local terms energy: -106.256985 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -293.782870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.782870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.782870 (E_RNA) where: Base-Base interactions energy: -185.215 where: short stacking energy: -83.096 Base-Backbone interact. energy: -0.220 local terms energy: -108.348328 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -10.456 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: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -609.345171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.345171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.345171 (E_RNA) where: Base-Base interactions energy: -414.018 where: short stacking energy: -187.733 Base-Backbone interact. energy: -0.034 local terms energy: -195.292754 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -53.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -608.885808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.885808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.885808 (E_RNA) where: Base-Base interactions energy: -417.591 where: short stacking energy: -192.862 Base-Backbone interact. energy: -0.245 local terms energy: -191.050277 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -56.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -588.214568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.214568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.214568 (E_RNA) where: Base-Base interactions energy: -414.384 where: short stacking energy: -180.656 Base-Backbone interact. energy: -0.159 local terms energy: -173.671347 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -542.779857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.779857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.779857 (E_RNA) where: Base-Base interactions energy: -371.714 where: short stacking energy: -164.914 Base-Backbone interact. energy: -0.282 local terms energy: -170.783548 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -479.959707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.959707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.959707 (E_RNA) where: Base-Base interactions energy: -333.403 where: short stacking energy: -156.881 Base-Backbone interact. energy: -0.507 local terms energy: -146.049370 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -416.730915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.730915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.730915 (E_RNA) where: Base-Base interactions energy: -281.070 where: short stacking energy: -128.518 Base-Backbone interact. energy: -1.009 local terms energy: -134.651815 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -28.487 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: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -373.630328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.630328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.630328 (E_RNA) where: Base-Base interactions energy: -229.495 where: short stacking energy: -123.660 Base-Backbone interact. energy: 0.560 local terms energy: -144.695665 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -16.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -366.091418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.091418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.091418 (E_RNA) where: Base-Base interactions energy: -233.107 where: short stacking energy: -105.945 Base-Backbone interact. energy: -0.529 local terms energy: -132.454926 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -27.240 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: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -295.837310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.837310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.837310 (E_RNA) where: Base-Base interactions energy: -177.319 where: short stacking energy: -77.127 Base-Backbone interact. energy: -0.476 local terms energy: -118.042241 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -13.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -265.593149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.593149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.593149 (E_RNA) where: Base-Base interactions energy: -158.595 where: short stacking energy: -90.410 Base-Backbone interact. energy: 1.943 local terms energy: -108.941440 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -10.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -612.461004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.461004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.461004 (E_RNA) where: Base-Base interactions energy: -423.821 where: short stacking energy: -187.876 Base-Backbone interact. energy: -1.365 local terms energy: -187.275238 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -54.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -596.784193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.784193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.784193 (E_RNA) where: Base-Base interactions energy: -413.572 where: short stacking energy: -182.982 Base-Backbone interact. energy: -0.726 local terms energy: -182.485906 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -56.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -601.502187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.502187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.502187 (E_RNA) where: Base-Base interactions energy: -428.214 where: short stacking energy: -185.724 Base-Backbone interact. energy: -0.053 local terms energy: -173.234607 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -539.081864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.081864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.081864 (E_RNA) where: Base-Base interactions energy: -368.746 where: short stacking energy: -156.582 Base-Backbone interact. energy: -0.145 local terms energy: -170.191103 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -486.550827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.550827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.550827 (E_RNA) where: Base-Base interactions energy: -327.534 where: short stacking energy: -139.919 Base-Backbone interact. energy: 1.395 local terms energy: -160.411654 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -440.889670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.889670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.889670 (E_RNA) where: Base-Base interactions energy: -296.897 where: short stacking energy: -132.897 Base-Backbone interact. energy: 0.327 local terms energy: -144.318818 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -29.973 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: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -374.447407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.447407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.447407 (E_RNA) where: Base-Base interactions energy: -224.542 where: short stacking energy: -116.353 Base-Backbone interact. energy: -0.147 local terms energy: -149.758608 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -19.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -356.668402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.668402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.668402 (E_RNA) where: Base-Base interactions energy: -226.300 where: short stacking energy: -118.027 Base-Backbone interact. energy: -0.254 local terms energy: -130.114901 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -19.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -314.978933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.978933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.978933 (E_RNA) where: Base-Base interactions energy: -194.207 where: short stacking energy: -97.299 Base-Backbone interact. energy: -0.102 local terms energy: -120.669846 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -15.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -256.173840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.173840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.173840 (E_RNA) where: Base-Base interactions energy: -134.863 where: short stacking energy: -66.824 Base-Backbone interact. energy: -0.094 local terms energy: -121.216453 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -8.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -616.595824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.595824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.595824 (E_RNA) where: Base-Base interactions energy: -428.061 where: short stacking energy: -193.723 Base-Backbone interact. energy: -0.297 local terms energy: -188.237721 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -37.763 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -53.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -621.581107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.581107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.581107 (E_RNA) where: Base-Base interactions energy: -431.797 where: short stacking energy: -184.806 Base-Backbone interact. energy: 0.066 local terms energy: -189.849957 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -582.530583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.530583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.530583 (E_RNA) where: Base-Base interactions energy: -404.908 where: short stacking energy: -174.299 Base-Backbone interact. energy: -0.443 local terms energy: -177.179965 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -29.351 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: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -533.544837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.544837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.544837 (E_RNA) where: Base-Base interactions energy: -374.405 where: short stacking energy: -164.002 Base-Backbone interact. energy: -0.364 local terms energy: -158.775048 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -454.423504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.423504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.423504 (E_RNA) where: Base-Base interactions energy: -296.434 where: short stacking energy: -127.306 Base-Backbone interact. energy: -0.654 local terms energy: -157.335305 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -22.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -474.575858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.575858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.575858 (E_RNA) where: Base-Base interactions energy: -317.500 where: short stacking energy: -147.167 Base-Backbone interact. energy: -0.206 local terms energy: -156.869795 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -381.075035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.075035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.075035 (E_RNA) where: Base-Base interactions energy: -250.908 where: short stacking energy: -124.396 Base-Backbone interact. energy: 0.696 local terms energy: -130.862499 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -29.428 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: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -351.534595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.534595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.534595 (E_RNA) where: Base-Base interactions energy: -228.072 where: short stacking energy: -108.089 Base-Backbone interact. energy: -0.104 local terms energy: -123.358344 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -19.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -313.932838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.932838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.932838 (E_RNA) where: Base-Base interactions energy: -204.977 where: short stacking energy: -97.437 Base-Backbone interact. energy: -0.830 local terms energy: -108.126188 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -12.960 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: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -263.583585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.583585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.583585 (E_RNA) where: Base-Base interactions energy: -142.945 where: short stacking energy: -73.521 Base-Backbone interact. energy: 0.729 local terms energy: -121.367390 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -14.573 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: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -604.137364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.137364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.137364 (E_RNA) where: Base-Base interactions energy: -418.199 where: short stacking energy: -187.465 Base-Backbone interact. energy: -0.004 local terms energy: -185.934766 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -56.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -601.956329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.956329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.956329 (E_RNA) where: Base-Base interactions energy: -420.533 where: short stacking energy: -192.888 Base-Backbone interact. energy: -0.255 local terms energy: -181.167531 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -23.823 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: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -583.856804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.856804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.856804 (E_RNA) where: Base-Base interactions energy: -404.545 where: short stacking energy: -172.534 Base-Backbone interact. energy: -1.344 local terms energy: -177.968371 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -535.503384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.503384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.503384 (E_RNA) where: Base-Base interactions energy: -369.932 where: short stacking energy: -152.850 Base-Backbone interact. energy: -1.744 local terms energy: -163.827034 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -449.742124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.742124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.742124 (E_RNA) where: Base-Base interactions energy: -298.260 where: short stacking energy: -144.473 Base-Backbone interact. energy: -0.436 local terms energy: -151.045422 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -469.287926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.287926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.287926 (E_RNA) where: Base-Base interactions energy: -315.028 where: short stacking energy: -132.256 Base-Backbone interact. energy: -0.179 local terms energy: -154.080876 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -361.813144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.813144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.813144 (E_RNA) where: Base-Base interactions energy: -209.417 where: short stacking energy: -110.827 Base-Backbone interact. energy: -0.607 local terms energy: -151.789136 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -30.283 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: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -324.296041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.296041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.296041 (E_RNA) where: Base-Base interactions energy: -189.791 where: short stacking energy: -100.514 Base-Backbone interact. energy: -1.124 local terms energy: -133.380968 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -15.947 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: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -337.839563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.839563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.839563 (E_RNA) where: Base-Base interactions energy: -217.053 where: short stacking energy: -99.518 Base-Backbone interact. energy: 2.723 local terms energy: -123.509139 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -16.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -258.359287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.359287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.359287 (E_RNA) where: Base-Base interactions energy: -141.678 where: short stacking energy: -69.530 Base-Backbone interact. energy: 0.396 local terms energy: -117.077061 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -3.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -601.922606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.922606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.922606 (E_RNA) where: Base-Base interactions energy: -405.735 where: short stacking energy: -187.405 Base-Backbone interact. energy: -0.170 local terms energy: -196.017878 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -56.824 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: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -601.096797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.096797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.096797 (E_RNA) where: Base-Base interactions energy: -413.288 where: short stacking energy: -179.459 Base-Backbone interact. energy: -1.376 local terms energy: -186.433554 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -52.071 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: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -593.771135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.771135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.771135 (E_RNA) where: Base-Base interactions energy: -417.426 where: short stacking energy: -179.431 Base-Backbone interact. energy: -2.394 local terms energy: -173.950885 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -537.316155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.316155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.316155 (E_RNA) where: Base-Base interactions energy: -361.305 where: short stacking energy: -147.276 Base-Backbone interact. energy: -1.360 local terms energy: -174.651316 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -39.273 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -486.344937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.344937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.344937 (E_RNA) where: Base-Base interactions energy: -322.305 where: short stacking energy: -150.376 Base-Backbone interact. energy: 1.484 local terms energy: -165.523779 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -42.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -467.812196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.812196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.812196 (E_RNA) where: Base-Base interactions energy: -328.489 where: short stacking energy: -143.585 Base-Backbone interact. energy: -0.156 local terms energy: -139.166612 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -14.703 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: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -363.165927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.165927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.165927 (E_RNA) where: Base-Base interactions energy: -208.963 where: short stacking energy: -113.404 Base-Backbone interact. energy: -0.114 local terms energy: -154.089171 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -28.907 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: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -328.695826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.695826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.695826 (E_RNA) where: Base-Base interactions energy: -204.912 where: short stacking energy: -106.155 Base-Backbone interact. energy: -0.805 local terms energy: -122.978823 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -308.404531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.404531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.404531 (E_RNA) where: Base-Base interactions energy: -178.412 where: short stacking energy: -81.800 Base-Backbone interact. energy: 0.081 local terms energy: -130.073520 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -12.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -269.828487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.828487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.828487 (E_RNA) where: Base-Base interactions energy: -158.144 where: short stacking energy: -87.082 Base-Backbone interact. energy: -0.218 local terms energy: -111.466659 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -13.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -611.177996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.177996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.177996 (E_RNA) where: Base-Base interactions energy: -418.370 where: short stacking energy: -189.111 Base-Backbone interact. energy: -0.289 local terms energy: -192.518434 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -57.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -601.726720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.726720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.726720 (E_RNA) where: Base-Base interactions energy: -427.932 where: short stacking energy: -183.891 Base-Backbone interact. energy: 0.448 local terms energy: -174.242772 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -46.920 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: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -586.726065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.726065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.726065 (E_RNA) where: Base-Base interactions energy: -413.122 where: short stacking energy: -186.008 Base-Backbone interact. energy: -0.035 local terms energy: -173.568824 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -531.030440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.030440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.030440 (E_RNA) where: Base-Base interactions energy: -366.250 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.333 local terms energy: -164.447643 where: bonds (distance) C4'-P energy: -32.573 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -38.807 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: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -490.945397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.945397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.945397 (E_RNA) where: Base-Base interactions energy: -332.235 where: short stacking energy: -153.995 Base-Backbone interact. energy: -2.101 local terms energy: -156.609322 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -30.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -452.106506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.106506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.106506 (E_RNA) where: Base-Base interactions energy: -323.093 where: short stacking energy: -122.384 Base-Backbone interact. energy: 1.062 local terms energy: -130.076349 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -27.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -374.071277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.071277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.071277 (E_RNA) where: Base-Base interactions energy: -228.819 where: short stacking energy: -122.565 Base-Backbone interact. energy: -0.272 local terms energy: -144.980888 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -32.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -317.730903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.730903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.730903 (E_RNA) where: Base-Base interactions energy: -206.054 where: short stacking energy: -94.857 Base-Backbone interact. energy: 1.324 local terms energy: -113.000798 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -12.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -311.417976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.417976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.417976 (E_RNA) where: Base-Base interactions energy: -199.966 where: short stacking energy: -89.342 Base-Backbone interact. energy: -0.345 local terms energy: -111.107686 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -17.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -265.776687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.776687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.776687 (E_RNA) where: Base-Base interactions energy: -142.863 where: short stacking energy: -66.372 Base-Backbone interact. energy: -0.759 local terms energy: -122.153746 where: bonds (distance) C4'-P energy: -32.700 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -7.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -611.492784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.492784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.492784 (E_RNA) where: Base-Base interactions energy: -422.985 where: short stacking energy: -192.045 Base-Backbone interact. energy: -1.074 local terms energy: -187.433622 where: bonds (distance) C4'-P energy: -40.501 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -605.482333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.482333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.482333 (E_RNA) where: Base-Base interactions energy: -405.502 where: short stacking energy: -185.184 Base-Backbone interact. energy: -0.172 local terms energy: -199.808495 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -57.702 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: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -584.217948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.217948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.217948 (E_RNA) where: Base-Base interactions energy: -402.814 where: short stacking energy: -182.453 Base-Backbone interact. energy: -1.131 local terms energy: -180.272969 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -49.796 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: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -547.415059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.415059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.415059 (E_RNA) where: Base-Base interactions energy: -376.850 where: short stacking energy: -152.362 Base-Backbone interact. energy: -0.171 local terms energy: -170.393857 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -42.566 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: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -487.103473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.103473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.103473 (E_RNA) where: Base-Base interactions energy: -325.469 where: short stacking energy: -151.461 Base-Backbone interact. energy: -0.627 local terms energy: -161.007803 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -460.181088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.181088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.181088 (E_RNA) where: Base-Base interactions energy: -324.166 where: short stacking energy: -143.152 Base-Backbone interact. energy: 1.086 local terms energy: -137.101300 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -29.215 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: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -341.023387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.023387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.023387 (E_RNA) where: Base-Base interactions energy: -227.126 where: short stacking energy: -86.746 Base-Backbone interact. energy: -0.733 local terms energy: -113.164006 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: 2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -355.802563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.802563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.802563 (E_RNA) where: Base-Base interactions energy: -226.559 where: short stacking energy: -116.553 Base-Backbone interact. energy: 1.671 local terms energy: -130.914224 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -33.331 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: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -280.439444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.439444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.439444 (E_RNA) where: Base-Base interactions energy: -159.692 where: short stacking energy: -80.380 Base-Backbone interact. energy: -0.295 local terms energy: -120.452834 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -8.358 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: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -288.725684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.725684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.725684 (E_RNA) where: Base-Base interactions energy: -163.738 where: short stacking energy: -78.790 Base-Backbone interact. energy: 0.681 local terms energy: -125.668485 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -8.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -618.023707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.023707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.023707 (E_RNA) where: Base-Base interactions energy: -430.793 where: short stacking energy: -188.472 Base-Backbone interact. energy: -0.493 local terms energy: -186.738137 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -604.219599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.219599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.219599 (E_RNA) where: Base-Base interactions energy: -411.108 where: short stacking energy: -191.756 Base-Backbone interact. energy: -0.062 local terms energy: -193.050277 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -57.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -576.885169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.885169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.885169 (E_RNA) where: Base-Base interactions energy: -401.753 where: short stacking energy: -181.191 Base-Backbone interact. energy: -0.371 local terms energy: -174.760871 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -21.163 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: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -547.726489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.726489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.726489 (E_RNA) where: Base-Base interactions energy: -399.204 where: short stacking energy: -164.147 Base-Backbone interact. energy: 0.099 local terms energy: -148.622273 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -511.270133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.270133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.270133 (E_RNA) where: Base-Base interactions energy: -358.003 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.032 local terms energy: -153.235095 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -42.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -482.575389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.575389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.575389 (E_RNA) where: Base-Base interactions energy: -332.415 where: short stacking energy: -139.834 Base-Backbone interact. energy: -0.451 local terms energy: -149.709153 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -29.998 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: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -370.336051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.336051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.336051 (E_RNA) where: Base-Base interactions energy: -242.184 where: short stacking energy: -97.785 Base-Backbone interact. energy: -0.827 local terms energy: -127.324731 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -16.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -353.347364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.347364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.347364 (E_RNA) where: Base-Base interactions energy: -207.649 where: short stacking energy: -102.433 Base-Backbone interact. energy: -0.262 local terms energy: -145.436707 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -38.037 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -20.758 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: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -285.999985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.999985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.999985 (E_RNA) where: Base-Base interactions energy: -158.294 where: short stacking energy: -90.450 Base-Backbone interact. energy: 1.751 local terms energy: -129.456778 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -19.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -306.418446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.418446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.418446 (E_RNA) where: Base-Base interactions energy: -180.828 where: short stacking energy: -89.137 Base-Backbone interact. energy: -0.274 local terms energy: -125.316741 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -18.681 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: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -630.913454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.913454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.913454 (E_RNA) where: Base-Base interactions energy: -434.831 where: short stacking energy: -187.926 Base-Backbone interact. energy: -1.344 local terms energy: -194.738266 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -54.957 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: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -601.394463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.394463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.394463 (E_RNA) where: Base-Base interactions energy: -406.194 where: short stacking energy: -178.052 Base-Backbone interact. energy: -0.044 local terms energy: -195.155552 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -54.762 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: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -598.819744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.819744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.819744 (E_RNA) where: Base-Base interactions energy: -416.723 where: short stacking energy: -177.977 Base-Backbone interact. energy: -0.584 local terms energy: -181.512113 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -554.101024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.101024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.101024 (E_RNA) where: Base-Base interactions energy: -385.929 where: short stacking energy: -154.853 Base-Backbone interact. energy: 0.211 local terms energy: -168.382602 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -524.240373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.240373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.240373 (E_RNA) where: Base-Base interactions energy: -360.482 where: short stacking energy: -171.514 Base-Backbone interact. energy: -0.016 local terms energy: -163.742575 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -470.654208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.654208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.654208 (E_RNA) where: Base-Base interactions energy: -338.572 where: short stacking energy: -129.794 Base-Backbone interact. energy: -0.265 local terms energy: -131.817195 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -32.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -384.517127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.517127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.517127 (E_RNA) where: Base-Base interactions energy: -259.332 where: short stacking energy: -99.836 Base-Backbone interact. energy: 0.828 local terms energy: -126.012913 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -19.116 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: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -357.730832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.730832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.730832 (E_RNA) where: Base-Base interactions energy: -209.549 where: short stacking energy: -114.086 Base-Backbone interact. energy: -0.254 local terms energy: -147.928047 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -320.196318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.196318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.196318 (E_RNA) where: Base-Base interactions energy: -203.130 where: short stacking energy: -94.826 Base-Backbone interact. energy: -0.676 local terms energy: -116.390574 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -21.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -264.527672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.527672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.527672 (E_RNA) where: Base-Base interactions energy: -152.325 where: short stacking energy: -80.202 Base-Backbone interact. energy: 0.970 local terms energy: -113.173612 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -9.554 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: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -618.698515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.698515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.698515 (E_RNA) where: Base-Base interactions energy: -434.701 where: short stacking energy: -189.671 Base-Backbone interact. energy: -0.535 local terms energy: -183.462089 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -53.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -610.684057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.684057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.684057 (E_RNA) where: Base-Base interactions energy: -427.114 where: short stacking energy: -189.540 Base-Backbone interact. energy: -0.543 local terms energy: -183.026871 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -36.268 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -576.598498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.598498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.598498 (E_RNA) where: Base-Base interactions energy: -404.203 where: short stacking energy: -174.206 Base-Backbone interact. energy: -0.205 local terms energy: -172.190357 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -548.872767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.872767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.872767 (E_RNA) where: Base-Base interactions energy: -382.416 where: short stacking energy: -161.427 Base-Backbone interact. energy: -1.360 local terms energy: -165.096838 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -528.912897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.912897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.912897 (E_RNA) where: Base-Base interactions energy: -374.770 where: short stacking energy: -168.610 Base-Backbone interact. energy: -0.282 local terms energy: -153.861387 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -45.425 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: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -469.923758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.923758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.923758 (E_RNA) where: Base-Base interactions energy: -317.569 where: short stacking energy: -136.843 Base-Backbone interact. energy: -1.025 local terms energy: -151.329836 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -40.663 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: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -400.727979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.727979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.727979 (E_RNA) where: Base-Base interactions energy: -276.488 where: short stacking energy: -106.690 Base-Backbone interact. energy: -1.152 local terms energy: -123.088017 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -353.783002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.783002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.783002 (E_RNA) where: Base-Base interactions energy: -218.378 where: short stacking energy: -111.507 Base-Backbone interact. energy: 3.465 local terms energy: -138.870187 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -28.197 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: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -304.913819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.913819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.913819 (E_RNA) where: Base-Base interactions energy: -189.172 where: short stacking energy: -94.974 Base-Backbone interact. energy: 0.736 local terms energy: -116.478032 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -15.926 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: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -277.975920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.975920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.975920 (E_RNA) where: Base-Base interactions energy: -166.429 where: short stacking energy: -89.589 Base-Backbone interact. energy: -0.365 local terms energy: -111.181261 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -609.398527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.398527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.398527 (E_RNA) where: Base-Base interactions energy: -412.557 where: short stacking energy: -187.161 Base-Backbone interact. energy: 0.733 local terms energy: -197.574891 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -54.282 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: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -608.894504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.894504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.894504 (E_RNA) where: Base-Base interactions energy: -434.432 where: short stacking energy: -187.395 Base-Backbone interact. energy: -0.648 local terms energy: -173.815023 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -582.101609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.101609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.101609 (E_RNA) where: Base-Base interactions energy: -400.907 where: short stacking energy: -188.269 Base-Backbone interact. energy: 1.020 local terms energy: -182.215132 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -23.541 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: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -542.152810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.152810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.152810 (E_RNA) where: Base-Base interactions energy: -370.081 where: short stacking energy: -168.297 Base-Backbone interact. energy: 1.241 local terms energy: -173.313081 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -23.628 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: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -531.920012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.920012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.920012 (E_RNA) where: Base-Base interactions energy: -371.969 where: short stacking energy: -159.554 Base-Backbone interact. energy: 1.039 local terms energy: -160.989701 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -448.093977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.093977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.093977 (E_RNA) where: Base-Base interactions energy: -288.922 where: short stacking energy: -120.753 Base-Backbone interact. energy: -0.730 local terms energy: -158.441975 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -32.055 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: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -370.958901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.958901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.958901 (E_RNA) where: Base-Base interactions energy: -236.260 where: short stacking energy: -136.538 Base-Backbone interact. energy: 0.053 local terms energy: -134.752500 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -373.098283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.098283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.098283 (E_RNA) where: Base-Base interactions energy: -245.581 where: short stacking energy: -121.212 Base-Backbone interact. energy: -0.038 local terms energy: -127.479050 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -17.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -276.142649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.142649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.142649 (E_RNA) where: Base-Base interactions energy: -145.276 where: short stacking energy: -77.185 Base-Backbone interact. energy: -0.286 local terms energy: -130.579918 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -16.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -340.876917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.876917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.876917 (E_RNA) where: Base-Base interactions energy: -222.393 where: short stacking energy: -97.742 Base-Backbone interact. energy: -0.493 local terms energy: -117.991234 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -24.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -604.236314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.236314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.236314 (E_RNA) where: Base-Base interactions energy: -411.490 where: short stacking energy: -182.528 Base-Backbone interact. energy: -0.008 local terms energy: -192.738500 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -54.834 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: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -619.124434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.124434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.124434 (E_RNA) where: Base-Base interactions energy: -431.794 where: short stacking energy: -183.130 Base-Backbone interact. energy: -1.416 local terms energy: -185.915289 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -53.117 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: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -579.306540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.306540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.306540 (E_RNA) where: Base-Base interactions energy: -404.846 where: short stacking energy: -179.143 Base-Backbone interact. energy: 1.306 local terms energy: -175.766070 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -25.418 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: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -548.436338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.436338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.436338 (E_RNA) where: Base-Base interactions energy: -373.960 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.152 local terms energy: -174.324739 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -522.136697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.136697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.136697 (E_RNA) where: Base-Base interactions energy: -351.988 where: short stacking energy: -157.011 Base-Backbone interact. energy: -0.744 local terms energy: -169.404895 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -42.869 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: 417 Temperature: 1.150000 Total energy: -512.352158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.352158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.352158 (E_RNA) where: Base-Base interactions energy: -353.378 where: short stacking energy: -152.089 Base-Backbone interact. energy: -0.151 local terms energy: -158.822553 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -355.149639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.149639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.149639 (E_RNA) where: Base-Base interactions energy: -218.081 where: short stacking energy: -101.922 Base-Backbone interact. energy: -0.584 local terms energy: -136.485363 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -21.656 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: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -342.631805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.631805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.631805 (E_RNA) where: Base-Base interactions energy: -206.815 where: short stacking energy: -101.679 Base-Backbone interact. energy: -0.078 local terms energy: -135.738510 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -26.848 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: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -278.748344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.748344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.748344 (E_RNA) where: Base-Base interactions energy: -158.018 where: short stacking energy: -77.743 Base-Backbone interact. energy: -0.168 local terms energy: -120.562353 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -17.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -318.354899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.354899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.354899 (E_RNA) where: Base-Base interactions energy: -201.407 where: short stacking energy: -90.427 Base-Backbone interact. energy: 1.158 local terms energy: -118.105203 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -10.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -625.860063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.860063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.860063 (E_RNA) where: Base-Base interactions energy: -436.488 where: short stacking energy: -196.551 Base-Backbone interact. energy: 0.505 local terms energy: -189.876820 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -55.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -603.318471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.318471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.318471 (E_RNA) where: Base-Base interactions energy: -420.954 where: short stacking energy: -188.088 Base-Backbone interact. energy: -0.432 local terms energy: -181.932495 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -56.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -589.467942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.467942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.467942 (E_RNA) where: Base-Base interactions energy: -411.016 where: short stacking energy: -185.507 Base-Backbone interact. energy: -0.078 local terms energy: -178.373046 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -26.005 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: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -533.842799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.842799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.842799 (E_RNA) where: Base-Base interactions energy: -368.713 where: short stacking energy: -157.915 Base-Backbone interact. energy: -0.483 local terms energy: -164.646504 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -42.894 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: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -529.411674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.411674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.411674 (E_RNA) where: Base-Base interactions energy: -376.036 where: short stacking energy: -158.943 Base-Backbone interact. energy: -0.293 local terms energy: -153.083087 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -515.760132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.760132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.760132 (E_RNA) where: Base-Base interactions energy: -351.831 where: short stacking energy: -162.532 Base-Backbone interact. energy: -1.241 local terms energy: -162.687373 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -408.355555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.355555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.355555 (E_RNA) where: Base-Base interactions energy: -277.102 where: short stacking energy: -120.574 Base-Backbone interact. energy: -0.262 local terms energy: -130.991297 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -26.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -347.365893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.365893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.365893 (E_RNA) where: Base-Base interactions energy: -215.522 where: short stacking energy: -101.887 Base-Backbone interact. energy: -0.074 local terms energy: -131.769909 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -297.830936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.830936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.830936 (E_RNA) where: Base-Base interactions energy: -179.091 where: short stacking energy: -87.589 Base-Backbone interact. energy: 2.521 local terms energy: -121.261141 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -8.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -264.090149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.090149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.090149 (E_RNA) where: Base-Base interactions energy: -157.271 where: short stacking energy: -73.802 Base-Backbone interact. energy: -2.062 local terms energy: -104.757844 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -7.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -621.948824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.948824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.948824 (E_RNA) where: Base-Base interactions energy: -428.077 where: short stacking energy: -188.064 Base-Backbone interact. energy: -0.569 local terms energy: -193.302249 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -53.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -592.982042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.982042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.982042 (E_RNA) where: Base-Base interactions energy: -415.601 where: short stacking energy: -179.714 Base-Backbone interact. energy: -0.712 local terms energy: -176.669221 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -45.960 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: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -600.672741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.672741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.672741 (E_RNA) where: Base-Base interactions energy: -414.680 where: short stacking energy: -177.262 Base-Backbone interact. energy: 0.754 local terms energy: -186.746686 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -52.125 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: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -551.373284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.373284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.373284 (E_RNA) where: Base-Base interactions energy: -390.149 where: short stacking energy: -172.204 Base-Backbone interact. energy: -0.330 local terms energy: -160.894532 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -22.786 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: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -527.539477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.539477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.539477 (E_RNA) where: Base-Base interactions energy: -369.838 where: short stacking energy: -154.160 Base-Backbone interact. energy: -0.318 local terms energy: -157.383935 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -21.904 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: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -475.754331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.754331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.754331 (E_RNA) where: Base-Base interactions energy: -335.765 where: short stacking energy: -152.979 Base-Backbone interact. energy: -0.558 local terms energy: -139.430682 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -401.794553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.794553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.794553 (E_RNA) where: Base-Base interactions energy: -268.942 where: short stacking energy: -114.962 Base-Backbone interact. energy: -1.132 local terms energy: -131.720249 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -25.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -333.524509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.524509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.524509 (E_RNA) where: Base-Base interactions energy: -211.843 where: short stacking energy: -96.339 Base-Backbone interact. energy: -1.477 local terms energy: -120.203862 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -21.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -284.387951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.387951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.387951 (E_RNA) where: Base-Base interactions energy: -182.203 where: short stacking energy: -69.085 Base-Backbone interact. energy: -0.717 local terms energy: -101.467029 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -2.561 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: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -245.148573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.148573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.148573 (E_RNA) where: Base-Base interactions energy: -142.409 where: short stacking energy: -60.746 Base-Backbone interact. energy: -1.760 local terms energy: -100.979541 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -5.783 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: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -621.072379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.072379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.072379 (E_RNA) where: Base-Base interactions energy: -428.570 where: short stacking energy: -184.064 Base-Backbone interact. energy: -0.346 local terms energy: -192.156182 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -52.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -595.943081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.943081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.943081 (E_RNA) where: Base-Base interactions energy: -412.304 where: short stacking energy: -196.494 Base-Backbone interact. energy: -0.169 local terms energy: -183.469574 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -59.413 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: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -585.700283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.700283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.700283 (E_RNA) where: Base-Base interactions energy: -423.609 where: short stacking energy: -187.819 Base-Backbone interact. energy: -0.065 local terms energy: -162.026125 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -556.266520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.266520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.266520 (E_RNA) where: Base-Base interactions energy: -378.665 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.140 local terms energy: -177.461848 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -28.112 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: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -539.813648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.813648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.813648 (E_RNA) where: Base-Base interactions energy: -377.890 where: short stacking energy: -167.449 Base-Backbone interact. energy: 2.519 local terms energy: -164.443239 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -452.101178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.101178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.101178 (E_RNA) where: Base-Base interactions energy: -301.356 where: short stacking energy: -128.473 Base-Backbone interact. energy: -1.052 local terms energy: -149.693865 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -32.852 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: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -354.739629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.739629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.739629 (E_RNA) where: Base-Base interactions energy: -229.153 where: short stacking energy: -103.527 Base-Backbone interact. energy: -0.041 local terms energy: -125.546230 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -21.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -353.928312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.928312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.928312 (E_RNA) where: Base-Base interactions energy: -210.447 where: short stacking energy: -91.688 Base-Backbone interact. energy: -0.710 local terms energy: -142.771243 where: bonds (distance) C4'-P energy: -33.774 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -17.955 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: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -302.572518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.572518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.572518 (E_RNA) where: Base-Base interactions energy: -190.811 where: short stacking energy: -86.000 Base-Backbone interact. energy: 2.436 local terms energy: -114.197398 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -11.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -230.571700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.571700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.571700 (E_RNA) where: Base-Base interactions energy: -120.782 where: short stacking energy: -79.182 Base-Backbone interact. energy: 0.189 local terms energy: -109.978710 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -11.097 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: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -623.602634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.602634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.602634 (E_RNA) where: Base-Base interactions energy: -434.690 where: short stacking energy: -187.100 Base-Backbone interact. energy: -2.893 local terms energy: -186.019356 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -53.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -600.598912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.598912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.598912 (E_RNA) where: Base-Base interactions energy: -418.102 where: short stacking energy: -192.747 Base-Backbone interact. energy: -0.829 local terms energy: -181.667915 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -52.587 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: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -583.527334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.527334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.527334 (E_RNA) where: Base-Base interactions energy: -410.006 where: short stacking energy: -188.804 Base-Backbone interact. energy: -0.769 local terms energy: -172.752246 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -53.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -550.723331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.723331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.723331 (E_RNA) where: Base-Base interactions energy: -384.384 where: short stacking energy: -160.542 Base-Backbone interact. energy: 0.040 local terms energy: -166.379100 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -543.685479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.685479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.685479 (E_RNA) where: Base-Base interactions energy: -385.869 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.503 local terms energy: -157.312831 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -34.691 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -397.225684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.225684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.225684 (E_RNA) where: Base-Base interactions energy: -261.343 where: short stacking energy: -116.892 Base-Backbone interact. energy: -1.909 local terms energy: -133.974269 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -22.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -416.013594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.013594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.013594 (E_RNA) where: Base-Base interactions energy: -277.220 where: short stacking energy: -126.870 Base-Backbone interact. energy: -0.209 local terms energy: -138.584432 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -26.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -380.956489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.956489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.956489 (E_RNA) where: Base-Base interactions energy: -237.148 where: short stacking energy: -140.445 Base-Backbone interact. energy: -1.075 local terms energy: -142.734078 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -292.975243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.975243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.975243 (E_RNA) where: Base-Base interactions energy: -181.861 where: short stacking energy: -88.007 Base-Backbone interact. energy: -0.035 local terms energy: -111.079181 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -8.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -251.873951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.873951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.873951 (E_RNA) where: Base-Base interactions energy: -132.570 where: short stacking energy: -75.289 Base-Backbone interact. energy: 1.130 local terms energy: -120.433063 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -12.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -619.956635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.956635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.956635 (E_RNA) where: Base-Base interactions energy: -434.972 where: short stacking energy: -195.978 Base-Backbone interact. energy: -0.897 local terms energy: -184.087679 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -52.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -607.406999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.406999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.406999 (E_RNA) where: Base-Base interactions energy: -423.260 where: short stacking energy: -194.744 Base-Backbone interact. energy: -0.062 local terms energy: -184.085232 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -29.794 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: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -595.848325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.848325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.848325 (E_RNA) where: Base-Base interactions energy: -418.295 where: short stacking energy: -191.486 Base-Backbone interact. energy: -0.008 local terms energy: -177.544909 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -28.995 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: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -547.561001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.561001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.561001 (E_RNA) where: Base-Base interactions energy: -387.924 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.684 local terms energy: -158.952887 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -46.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -540.274728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.274728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.274728 (E_RNA) where: Base-Base interactions energy: -381.849 where: short stacking energy: -161.432 Base-Backbone interact. energy: -0.626 local terms energy: -157.800540 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -39.478 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: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -427.401167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.401167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.401167 (E_RNA) where: Base-Base interactions energy: -286.989 where: short stacking energy: -127.180 Base-Backbone interact. energy: -0.191 local terms energy: -140.221293 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -31.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -374.307123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.307123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.307123 (E_RNA) where: Base-Base interactions energy: -236.081 where: short stacking energy: -123.398 Base-Backbone interact. energy: -0.709 local terms energy: -137.517952 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -379.474779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.474779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.474779 (E_RNA) where: Base-Base interactions energy: -257.508 where: short stacking energy: -111.161 Base-Backbone interact. energy: -0.703 local terms energy: -121.263914 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -20.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -270.777195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.777195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.777195 (E_RNA) where: Base-Base interactions energy: -156.500 where: short stacking energy: -74.720 Base-Backbone interact. energy: -1.062 local terms energy: -113.214754 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -4.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -273.157089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.157089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.157089 (E_RNA) where: Base-Base interactions energy: -161.823 where: short stacking energy: -86.219 Base-Backbone interact. energy: 1.424 local terms energy: -112.757682 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -21.799 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: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -622.317844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.317844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.317844 (E_RNA) where: Base-Base interactions energy: -438.196 where: short stacking energy: -200.197 Base-Backbone interact. energy: 1.176 local terms energy: -185.298114 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -55.788 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: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -596.487102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.487102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.487102 (E_RNA) where: Base-Base interactions energy: -409.054 where: short stacking energy: -189.161 Base-Backbone interact. energy: -0.136 local terms energy: -187.297064 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -54.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -583.985859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.985859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.985859 (E_RNA) where: Base-Base interactions energy: -407.852 where: short stacking energy: -194.414 Base-Backbone interact. energy: -0.477 local terms energy: -175.657082 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -23.104 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: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -559.695149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.695149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.695149 (E_RNA) where: Base-Base interactions energy: -383.726 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.728 local terms energy: -175.240682 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -43.311 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: 423 Temperature: 1.100000 Total energy: -539.075190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.075190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.075190 (E_RNA) where: Base-Base interactions energy: -369.025 where: short stacking energy: -169.069 Base-Backbone interact. energy: 0.359 local terms energy: -170.408625 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -26.437 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: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -436.905270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.905270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.905270 (E_RNA) where: Base-Base interactions energy: -280.726 where: short stacking energy: -120.942 Base-Backbone interact. energy: -0.540 local terms energy: -155.638745 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -360.977619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.977619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.977619 (E_RNA) where: Base-Base interactions energy: -225.098 where: short stacking energy: -102.336 Base-Backbone interact. energy: 0.041 local terms energy: -135.920204 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -17.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -373.197612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.197612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.197612 (E_RNA) where: Base-Base interactions energy: -256.596 where: short stacking energy: -122.902 Base-Backbone interact. energy: -0.474 local terms energy: -116.127962 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -19.563 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: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -293.036865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.036865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.036865 (E_RNA) where: Base-Base interactions energy: -159.443 where: short stacking energy: -93.564 Base-Backbone interact. energy: 0.027 local terms energy: -133.621336 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -20.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -232.041349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.041349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.041349 (E_RNA) where: Base-Base interactions energy: -121.900 where: short stacking energy: -64.883 Base-Backbone interact. energy: 3.504 local terms energy: -113.644843 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -10.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -630.652662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.652662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.652662 (E_RNA) where: Base-Base interactions energy: -445.745 where: short stacking energy: -197.733 Base-Backbone interact. energy: -0.822 local terms energy: -184.086053 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -53.090 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: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -607.225096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.225096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.225096 (E_RNA) where: Base-Base interactions energy: -417.562 where: short stacking energy: -190.139 Base-Backbone interact. energy: -0.011 local terms energy: -189.652184 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -37.285 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -55.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -570.797652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.797652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.797652 (E_RNA) where: Base-Base interactions energy: -400.208 where: short stacking energy: -181.173 Base-Backbone interact. energy: -0.125 local terms energy: -170.464466 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -46.740 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: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -583.791328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.791328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.791328 (E_RNA) where: Base-Base interactions energy: -403.360 where: short stacking energy: -175.109 Base-Backbone interact. energy: 1.103 local terms energy: -181.534109 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -55.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -512.781771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.781771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.781771 (E_RNA) where: Base-Base interactions energy: -340.192 where: short stacking energy: -156.736 Base-Backbone interact. energy: 2.007 local terms energy: -174.596253 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -45.513 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: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -428.374745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.374745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.374745 (E_RNA) where: Base-Base interactions energy: -274.713 where: short stacking energy: -133.522 Base-Backbone interact. energy: -0.144 local terms energy: -153.517117 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -362.796247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.796247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.796247 (E_RNA) where: Base-Base interactions energy: -216.357 where: short stacking energy: -105.336 Base-Backbone interact. energy: -0.242 local terms energy: -146.196391 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -19.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -399.350504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.350504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.350504 (E_RNA) where: Base-Base interactions energy: -264.392 where: short stacking energy: -114.036 Base-Backbone interact. energy: 1.118 local terms energy: -136.076533 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -21.280 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: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -264.537807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.537807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.537807 (E_RNA) where: Base-Base interactions energy: -153.099 where: short stacking energy: -81.376 Base-Backbone interact. energy: -0.305 local terms energy: -111.133933 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -15.575 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: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -214.637361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.637361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.637361 (E_RNA) where: Base-Base interactions energy: -105.389 where: short stacking energy: -61.255 Base-Backbone interact. energy: -0.851 local terms energy: -108.397267 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -1.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -632.861896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.861896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.861896 (E_RNA) where: Base-Base interactions energy: -442.452 where: short stacking energy: -188.471 Base-Backbone interact. energy: -1.369 local terms energy: -189.040667 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -607.746563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.746563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.746563 (E_RNA) where: Base-Base interactions energy: -423.752 where: short stacking energy: -190.855 Base-Backbone interact. energy: -0.808 local terms energy: -183.186462 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -588.197071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.197071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.197071 (E_RNA) where: Base-Base interactions energy: -405.517 where: short stacking energy: -176.144 Base-Backbone interact. energy: -0.240 local terms energy: -182.440328 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -585.361320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.361320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.361320 (E_RNA) where: Base-Base interactions energy: -404.766 where: short stacking energy: -175.092 Base-Backbone interact. energy: -0.413 local terms energy: -180.182126 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -28.364 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: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -498.496545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.496545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.496545 (E_RNA) where: Base-Base interactions energy: -345.864 where: short stacking energy: -156.577 Base-Backbone interact. energy: -0.216 local terms energy: -152.416754 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -401.187881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.187881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.187881 (E_RNA) where: Base-Base interactions energy: -254.019 where: short stacking energy: -112.657 Base-Backbone interact. energy: -0.290 local terms energy: -146.879289 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -423.178276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.178276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.178276 (E_RNA) where: Base-Base interactions energy: -286.815 where: short stacking energy: -129.334 Base-Backbone interact. energy: -1.894 local terms energy: -134.469132 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -24.358 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: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -379.289236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.289236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.289236 (E_RNA) where: Base-Base interactions energy: -242.767 where: short stacking energy: -104.903 Base-Backbone interact. energy: -1.753 local terms energy: -134.769405 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -17.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -293.096116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.096116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.096116 (E_RNA) where: Base-Base interactions energy: -156.310 where: short stacking energy: -80.611 Base-Backbone interact. energy: -0.879 local terms energy: -135.906666 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -35.792 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -9.420 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: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -224.305746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.305746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.305746 (E_RNA) where: Base-Base interactions energy: -115.412 where: short stacking energy: -53.386 Base-Backbone interact. energy: -0.609 local terms energy: -108.284089 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: 2.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -625.865989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.865989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.865989 (E_RNA) where: Base-Base interactions energy: -434.416 where: short stacking energy: -194.544 Base-Backbone interact. energy: -1.567 local terms energy: -189.882680 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -53.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -601.808995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.808995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.808995 (E_RNA) where: Base-Base interactions energy: -415.559 where: short stacking energy: -189.969 Base-Backbone interact. energy: -0.192 local terms energy: -186.058008 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -28.456 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: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -592.816854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.816854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.816854 (E_RNA) where: Base-Base interactions energy: -408.606 where: short stacking energy: -186.187 Base-Backbone interact. energy: -0.753 local terms energy: -183.456966 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -52.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -540.046419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.046419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.046419 (E_RNA) where: Base-Base interactions energy: -377.402 where: short stacking energy: -158.513 Base-Backbone interact. energy: -0.049 local terms energy: -162.595608 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -42.295 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: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -525.230697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.230697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.230697 (E_RNA) where: Base-Base interactions energy: -347.675 where: short stacking energy: -149.427 Base-Backbone interact. energy: -1.421 local terms energy: -176.135041 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -401.583743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.583743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.583743 (E_RNA) where: Base-Base interactions energy: -272.782 where: short stacking energy: -142.294 Base-Backbone interact. energy: -0.634 local terms energy: -128.167783 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -22.804 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: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -392.124590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.124590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.124590 (E_RNA) where: Base-Base interactions energy: -274.686 where: short stacking energy: -130.292 Base-Backbone interact. energy: -0.885 local terms energy: -116.552989 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -32.759 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: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -398.588381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.588381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.588381 (E_RNA) where: Base-Base interactions energy: -262.005 where: short stacking energy: -118.477 Base-Backbone interact. energy: -0.656 local terms energy: -135.926538 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -238.924623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.924623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.924623 (E_RNA) where: Base-Base interactions energy: -131.304 where: short stacking energy: -81.989 Base-Backbone interact. energy: 0.058 local terms energy: -107.678157 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -8.218 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: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -241.976707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.976707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.976707 (E_RNA) where: Base-Base interactions energy: -136.079 where: short stacking energy: -69.723 Base-Backbone interact. energy: -0.565 local terms energy: -105.332903 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -10.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -611.638738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.638738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.638738 (E_RNA) where: Base-Base interactions energy: -431.378 where: short stacking energy: -181.542 Base-Backbone interact. energy: -0.437 local terms energy: -179.823233 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -21.536 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: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -602.108023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.108023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.108023 (E_RNA) where: Base-Base interactions energy: -413.580 where: short stacking energy: -186.289 Base-Backbone interact. energy: 0.216 local terms energy: -188.744062 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -54.524 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: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -594.171025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.171025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.171025 (E_RNA) where: Base-Base interactions energy: -418.940 where: short stacking energy: -176.126 Base-Backbone interact. energy: -0.018 local terms energy: -175.212856 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -547.105001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.105001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.105001 (E_RNA) where: Base-Base interactions energy: -393.542 where: short stacking energy: -161.567 Base-Backbone interact. energy: -0.086 local terms energy: -153.477111 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -511.555310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.555310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.555310 (E_RNA) where: Base-Base interactions energy: -342.082 where: short stacking energy: -156.602 Base-Backbone interact. energy: -0.734 local terms energy: -168.738684 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -417.080016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.080016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.080016 (E_RNA) where: Base-Base interactions energy: -270.752 where: short stacking energy: -125.400 Base-Backbone interact. energy: -0.479 local terms energy: -145.848720 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -21.129 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: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -393.322511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.322511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.322511 (E_RNA) where: Base-Base interactions energy: -260.021 where: short stacking energy: -116.695 Base-Backbone interact. energy: 1.595 local terms energy: -134.896515 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -27.087 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: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -406.808362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.808362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.808362 (E_RNA) where: Base-Base interactions energy: -262.985 where: short stacking energy: -121.402 Base-Backbone interact. energy: -0.302 local terms energy: -143.521585 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -22.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -221.552136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.552136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.552136 (E_RNA) where: Base-Base interactions energy: -121.267 where: short stacking energy: -63.782 Base-Backbone interact. energy: -1.355 local terms energy: -98.930183 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: 0.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -273.830084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.830084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.830084 (E_RNA) where: Base-Base interactions energy: -154.071 where: short stacking energy: -81.020 Base-Backbone interact. energy: -1.507 local terms energy: -118.251862 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -13.323 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: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -610.425349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.425349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.425349 (E_RNA) where: Base-Base interactions energy: -421.127 where: short stacking energy: -191.563 Base-Backbone interact. energy: -0.722 local terms energy: -188.575810 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -54.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -594.557096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.557096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.557096 (E_RNA) where: Base-Base interactions energy: -407.008 where: short stacking energy: -182.292 Base-Backbone interact. energy: -1.160 local terms energy: -186.388764 where: bonds (distance) C4'-P energy: -33.939 bonds (distance) P-C4' energy: -37.804 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -596.656677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.656677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.656677 (E_RNA) where: Base-Base interactions energy: -412.717 where: short stacking energy: -183.415 Base-Backbone interact. energy: -0.162 local terms energy: -183.777631 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -39.805 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -541.217659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.217659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.217659 (E_RNA) where: Base-Base interactions energy: -379.885 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.515 local terms energy: -160.817370 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -39.385 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -16.004 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: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -503.425701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.425701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.425701 (E_RNA) where: Base-Base interactions energy: -360.853 where: short stacking energy: -147.133 Base-Backbone interact. energy: -0.865 local terms energy: -141.707391 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -35.444 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: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -432.016116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.016116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.016116 (E_RNA) where: Base-Base interactions energy: -290.972 where: short stacking energy: -129.681 Base-Backbone interact. energy: -0.186 local terms energy: -140.858534 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -445.391516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.391516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.391516 (E_RNA) where: Base-Base interactions energy: -303.683 where: short stacking energy: -134.243 Base-Backbone interact. energy: 0.792 local terms energy: -142.500969 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -36.491 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: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -339.426305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.426305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.426305 (E_RNA) where: Base-Base interactions energy: -204.963 where: short stacking energy: -95.406 Base-Backbone interact. energy: -0.899 local terms energy: -133.564603 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -13.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -251.032175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.032175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.032175 (E_RNA) where: Base-Base interactions energy: -152.712 where: short stacking energy: -89.305 Base-Backbone interact. energy: 2.583 local terms energy: -100.902563 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -8.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -235.557576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.557576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.557576 (E_RNA) where: Base-Base interactions energy: -140.000 where: short stacking energy: -88.962 Base-Backbone interact. energy: -0.372 local terms energy: -95.186061 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -8.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -611.495067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.495067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.495067 (E_RNA) where: Base-Base interactions energy: -420.928 where: short stacking energy: -184.696 Base-Backbone interact. energy: -1.426 local terms energy: -189.141331 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -55.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -603.001875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.001875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.001875 (E_RNA) where: Base-Base interactions energy: -412.613 where: short stacking energy: -185.964 Base-Backbone interact. energy: -0.031 local terms energy: -190.358414 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -59.121 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: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -578.646456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.646456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.646456 (E_RNA) where: Base-Base interactions energy: -397.323 where: short stacking energy: -172.554 Base-Backbone interact. energy: -0.339 local terms energy: -180.983741 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -550.713022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.713022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.713022 (E_RNA) where: Base-Base interactions energy: -381.999 where: short stacking energy: -157.152 Base-Backbone interact. energy: -0.761 local terms energy: -167.953639 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -526.967359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.967359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.967359 (E_RNA) where: Base-Base interactions energy: -363.277 where: short stacking energy: -141.934 Base-Backbone interact. energy: -0.189 local terms energy: -163.501978 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -428.730695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.730695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.730695 (E_RNA) where: Base-Base interactions energy: -288.466 where: short stacking energy: -135.290 Base-Backbone interact. energy: -0.363 local terms energy: -139.901942 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -409.925637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.925637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.925637 (E_RNA) where: Base-Base interactions energy: -275.072 where: short stacking energy: -132.487 Base-Backbone interact. energy: -0.442 local terms energy: -134.411433 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -30.371 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: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -339.981057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.981057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.981057 (E_RNA) where: Base-Base interactions energy: -216.625 where: short stacking energy: -86.294 Base-Backbone interact. energy: -1.184 local terms energy: -122.172028 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -18.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -227.526840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.526840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.526840 (E_RNA) where: Base-Base interactions energy: -124.402 where: short stacking energy: -66.441 Base-Backbone interact. energy: 0.873 local terms energy: -103.997798 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -8.916 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: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -221.811503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.811503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.811503 (E_RNA) where: Base-Base interactions energy: -113.909 where: short stacking energy: -59.309 Base-Backbone interact. energy: -0.760 local terms energy: -107.142511 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -6.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -615.917556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.917556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.917556 (E_RNA) where: Base-Base interactions energy: -427.610 where: short stacking energy: -198.577 Base-Backbone interact. energy: -0.010 local terms energy: -188.297159 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -40.684 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -59.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -598.005575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.005575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.005575 (E_RNA) where: Base-Base interactions energy: -406.592 where: short stacking energy: -180.131 Base-Backbone interact. energy: -0.618 local terms energy: -190.795679 where: bonds (distance) C4'-P energy: -35.889 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -52.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -599.418481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.418481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.418481 (E_RNA) where: Base-Base interactions energy: -415.623 where: short stacking energy: -185.408 Base-Backbone interact. energy: -0.189 local terms energy: -183.606304 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -51.203 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: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -541.628030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.628030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.628030 (E_RNA) where: Base-Base interactions energy: -377.948 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.045 local terms energy: -163.634751 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -22.959 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: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -519.583995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.583995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.583995 (E_RNA) where: Base-Base interactions energy: -354.815 where: short stacking energy: -156.231 Base-Backbone interact. energy: 0.426 local terms energy: -165.195190 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -468.354694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.354694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.354694 (E_RNA) where: Base-Base interactions energy: -311.994 where: short stacking energy: -139.565 Base-Backbone interact. energy: 0.042 local terms energy: -156.402925 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -333.333767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.333767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.333767 (E_RNA) where: Base-Base interactions energy: -203.772 where: short stacking energy: -97.772 Base-Backbone interact. energy: -1.953 local terms energy: -127.609259 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -19.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -387.152353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.152353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.152353 (E_RNA) where: Base-Base interactions energy: -247.497 where: short stacking energy: -120.914 Base-Backbone interact. energy: -0.597 local terms energy: -139.058747 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -252.619323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.619323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.619323 (E_RNA) where: Base-Base interactions energy: -134.644 where: short stacking energy: -88.677 Base-Backbone interact. energy: -0.777 local terms energy: -117.197498 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -10.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -235.959480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.959480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.959480 (E_RNA) where: Base-Base interactions energy: -134.038 where: short stacking energy: -73.135 Base-Backbone interact. energy: 0.529 local terms energy: -102.450474 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -15.307 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: 431 Temperature: 0.900000 Total energy: -607.887621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.887621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.887621 (E_RNA) where: Base-Base interactions energy: -415.005 where: short stacking energy: -189.845 Base-Backbone interact. energy: -0.834 local terms energy: -192.048392 where: bonds (distance) C4'-P energy: -39.349 bonds (distance) P-C4' energy: -34.971 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -53.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -606.266375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.266375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.266375 (E_RNA) where: Base-Base interactions energy: -412.887 where: short stacking energy: -196.192 Base-Backbone interact. energy: -0.707 local terms energy: -192.672520 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -54.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -587.107485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.107485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.107485 (E_RNA) where: Base-Base interactions energy: -402.688 where: short stacking energy: -168.925 Base-Backbone interact. energy: -1.976 local terms energy: -182.443941 where: bonds (distance) C4'-P energy: -34.186 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -38.415 flat angles P-C4'-P energy: -21.589 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: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -552.543731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.543731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.543731 (E_RNA) where: Base-Base interactions energy: -397.586 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.253 local terms energy: -154.704952 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -51.569 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: 431 Temperature: 1.100000 Total energy: -533.607892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.607892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.607892 (E_RNA) where: Base-Base interactions energy: -365.770 where: short stacking energy: -159.635 Base-Backbone interact. energy: -0.067 local terms energy: -167.770836 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -434.567028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.567028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.567028 (E_RNA) where: Base-Base interactions energy: -298.721 where: short stacking energy: -141.669 Base-Backbone interact. energy: -1.383 local terms energy: -134.462826 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -29.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -379.667237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.667237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.667237 (E_RNA) where: Base-Base interactions energy: -243.408 where: short stacking energy: -120.027 Base-Backbone interact. energy: 0.747 local terms energy: -137.006034 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -24.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -364.167347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.167347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.167347 (E_RNA) where: Base-Base interactions energy: -235.293 where: short stacking energy: -110.207 Base-Backbone interact. energy: 2.696 local terms energy: -131.570617 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -23.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -235.155071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.155071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.155071 (E_RNA) where: Base-Base interactions energy: -122.037 where: short stacking energy: -67.015 Base-Backbone interact. energy: -1.333 local terms energy: -111.784265 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: 0.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -215.872364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.872364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.872364 (E_RNA) where: Base-Base interactions energy: -117.255 where: short stacking energy: -58.149 Base-Backbone interact. energy: -0.678 local terms energy: -97.939378 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -7.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -614.252875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.252875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.252875 (E_RNA) where: Base-Base interactions energy: -419.647 where: short stacking energy: -199.619 Base-Backbone interact. energy: -0.303 local terms energy: -194.302387 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -58.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -599.056896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.056896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.056896 (E_RNA) where: Base-Base interactions energy: -408.789 where: short stacking energy: -182.679 Base-Backbone interact. energy: -0.692 local terms energy: -189.575712 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -30.641 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: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -600.712957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.712957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.712957 (E_RNA) where: Base-Base interactions energy: -423.228 where: short stacking energy: -186.756 Base-Backbone interact. energy: -1.648 local terms energy: -175.836906 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -558.552276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.552276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.552276 (E_RNA) where: Base-Base interactions energy: -391.071 where: short stacking energy: -166.018 Base-Backbone interact. energy: -1.367 local terms energy: -166.114525 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -24.081 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: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -511.913854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.913854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.913854 (E_RNA) where: Base-Base interactions energy: -363.916 where: short stacking energy: -171.483 Base-Backbone interact. energy: -1.385 local terms energy: -146.613308 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -425.222214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.222214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.222214 (E_RNA) where: Base-Base interactions energy: -289.210 where: short stacking energy: -141.979 Base-Backbone interact. energy: -0.426 local terms energy: -135.585419 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -392.595962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.595962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.595962 (E_RNA) where: Base-Base interactions energy: -252.009 where: short stacking energy: -118.645 Base-Backbone interact. energy: -1.093 local terms energy: -139.493145 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -24.425 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: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -396.183229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.183229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.183229 (E_RNA) where: Base-Base interactions energy: -258.412 where: short stacking energy: -109.641 Base-Backbone interact. energy: -0.550 local terms energy: -137.221576 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -17.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -251.761987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.761987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.761987 (E_RNA) where: Base-Base interactions energy: -135.393 where: short stacking energy: -56.181 Base-Backbone interact. energy: -2.313 local terms energy: -114.056128 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -6.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -225.153602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.153602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.153602 (E_RNA) where: Base-Base interactions energy: -134.793 where: short stacking energy: -69.565 Base-Backbone interact. energy: -0.312 local terms energy: -90.048460 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -5.384 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: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -603.072188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.072188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.072188 (E_RNA) where: Base-Base interactions energy: -416.453 where: short stacking energy: -183.142 Base-Backbone interact. energy: -0.027 local terms energy: -186.591709 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -594.086316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.086316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.086316 (E_RNA) where: Base-Base interactions energy: -408.083 where: short stacking energy: -180.329 Base-Backbone interact. energy: -0.154 local terms energy: -185.849719 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -586.277728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.277728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.277728 (E_RNA) where: Base-Base interactions energy: -413.070 where: short stacking energy: -160.329 Base-Backbone interact. energy: -1.192 local terms energy: -172.016166 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -50.633 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: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -553.343712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.343712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.343712 (E_RNA) where: Base-Base interactions energy: -378.179 where: short stacking energy: -154.930 Base-Backbone interact. energy: -1.522 local terms energy: -173.642852 where: bonds (distance) C4'-P energy: -34.642 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -510.448282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.448282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.448282 (E_RNA) where: Base-Base interactions energy: -348.515 where: short stacking energy: -146.332 Base-Backbone interact. energy: -0.311 local terms energy: -161.621919 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -44.198 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: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -445.873940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.873940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.873940 (E_RNA) where: Base-Base interactions energy: -305.201 where: short stacking energy: -140.547 Base-Backbone interact. energy: 1.189 local terms energy: -141.861509 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -410.066312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.066312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.066312 (E_RNA) where: Base-Base interactions energy: -278.753 where: short stacking energy: -120.325 Base-Backbone interact. energy: -1.160 local terms energy: -130.153328 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -17.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -378.450604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.450604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.450604 (E_RNA) where: Base-Base interactions energy: -240.666 where: short stacking energy: -102.930 Base-Backbone interact. energy: -1.115 local terms energy: -136.669665 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -22.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -278.719733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.719733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.719733 (E_RNA) where: Base-Base interactions energy: -176.668 where: short stacking energy: -75.916 Base-Backbone interact. energy: 1.902 local terms energy: -103.954499 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -8.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -213.961566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.961566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.961566 (E_RNA) where: Base-Base interactions energy: -120.838 where: short stacking energy: -71.560 Base-Backbone interact. energy: -1.079 local terms energy: -92.044379 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -1.114 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: 434 Temperature: 0.900000 Total energy: -611.465757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.465757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.465757 (E_RNA) where: Base-Base interactions energy: -427.864 where: short stacking energy: -190.605 Base-Backbone interact. energy: -0.064 local terms energy: -183.538327 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -55.406 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: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -611.475351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.475351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.475351 (E_RNA) where: Base-Base interactions energy: -421.294 where: short stacking energy: -184.481 Base-Backbone interact. energy: -0.914 local terms energy: -189.267272 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -591.075500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.075500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.075500 (E_RNA) where: Base-Base interactions energy: -414.429 where: short stacking energy: -173.059 Base-Backbone interact. energy: -0.971 local terms energy: -175.676095 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -46.047 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: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -544.019791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.019791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.019791 (E_RNA) where: Base-Base interactions energy: -380.598 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.721 local terms energy: -162.700437 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -37.496 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -534.636281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.636281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.636281 (E_RNA) where: Base-Base interactions energy: -366.777 where: short stacking energy: -150.203 Base-Backbone interact. energy: 1.142 local terms energy: -169.001959 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -453.162968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.162968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.162968 (E_RNA) where: Base-Base interactions energy: -305.528 where: short stacking energy: -153.779 Base-Backbone interact. energy: -1.259 local terms energy: -146.375371 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -387.089148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.089148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.089148 (E_RNA) where: Base-Base interactions energy: -244.557 where: short stacking energy: -103.440 Base-Backbone interact. energy: -0.517 local terms energy: -142.015234 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -32.161 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: 434 Temperature: 1.250000 Total energy: -391.589117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.589117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.589117 (E_RNA) where: Base-Base interactions energy: -258.179 where: short stacking energy: -125.189 Base-Backbone interact. energy: -0.273 local terms energy: -133.137294 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -33.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -231.574310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.574310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.574310 (E_RNA) where: Base-Base interactions energy: -113.993 where: short stacking energy: -61.237 Base-Backbone interact. energy: -0.518 local terms energy: -117.063033 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -11.954 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: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -236.438739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.438739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.438739 (E_RNA) where: Base-Base interactions energy: -149.313 where: short stacking energy: -75.337 Base-Backbone interact. energy: -0.816 local terms energy: -86.309751 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -2.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -625.770636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.770636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.770636 (E_RNA) where: Base-Base interactions energy: -438.237 where: short stacking energy: -197.100 Base-Backbone interact. energy: -0.033 local terms energy: -187.501529 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -28.094 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: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -603.375383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.375383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.375383 (E_RNA) where: Base-Base interactions energy: -426.786 where: short stacking energy: -167.164 Base-Backbone interact. energy: 0.116 local terms energy: -176.705882 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -48.405 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: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -593.201546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.201546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.201546 (E_RNA) where: Base-Base interactions energy: -417.463 where: short stacking energy: -192.167 Base-Backbone interact. energy: -0.014 local terms energy: -175.724819 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -55.637 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: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -538.791323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.791323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.791323 (E_RNA) where: Base-Base interactions energy: -365.364 where: short stacking energy: -172.846 Base-Backbone interact. energy: -0.492 local terms energy: -172.935273 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -25.322 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: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -522.094591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.094591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.094591 (E_RNA) where: Base-Base interactions energy: -363.349 where: short stacking energy: -159.865 Base-Backbone interact. energy: -0.520 local terms energy: -158.225358 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -34.676 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -44.907 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: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -444.941753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.941753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.941753 (E_RNA) where: Base-Base interactions energy: -278.352 where: short stacking energy: -119.090 Base-Backbone interact. energy: -1.002 local terms energy: -165.587701 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -389.184476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.184476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.184476 (E_RNA) where: Base-Base interactions energy: -265.141 where: short stacking energy: -109.012 Base-Backbone interact. energy: 2.616 local terms energy: -126.659130 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -19.837 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: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -403.488831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.488831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.488831 (E_RNA) where: Base-Base interactions energy: -265.171 where: short stacking energy: -116.352 Base-Backbone interact. energy: -0.512 local terms energy: -137.806104 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -252.047324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.047324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.047324 (E_RNA) where: Base-Base interactions energy: -113.734 where: short stacking energy: -65.338 Base-Backbone interact. energy: -0.396 local terms energy: -137.917471 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -14.471 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: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -239.145663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.145663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.145663 (E_RNA) where: Base-Base interactions energy: -137.384 where: short stacking energy: -77.709 Base-Backbone interact. energy: -0.086 local terms energy: -101.675410 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -7.351 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: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -610.153713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.153713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.153713 (E_RNA) where: Base-Base interactions energy: -423.530 where: short stacking energy: -193.950 Base-Backbone interact. energy: -0.143 local terms energy: -186.480692 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -56.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -609.540516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.540516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.540516 (E_RNA) where: Base-Base interactions energy: -420.310 where: short stacking energy: -178.457 Base-Backbone interact. energy: -0.408 local terms energy: -188.822956 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -53.434 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: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -576.355902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.355902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.355902 (E_RNA) where: Base-Base interactions energy: -396.630 where: short stacking energy: -183.089 Base-Backbone interact. energy: -0.111 local terms energy: -179.614828 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -56.432 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: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -550.017484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.017484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.017484 (E_RNA) where: Base-Base interactions energy: -376.417 where: short stacking energy: -177.806 Base-Backbone interact. energy: -0.355 local terms energy: -173.245291 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -54.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -500.469593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.469593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.469593 (E_RNA) where: Base-Base interactions energy: -336.347 where: short stacking energy: -133.286 Base-Backbone interact. energy: -0.607 local terms energy: -163.515726 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -453.085025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.085025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.085025 (E_RNA) where: Base-Base interactions energy: -305.972 where: short stacking energy: -139.795 Base-Backbone interact. energy: 0.531 local terms energy: -147.644081 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -33.265 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: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -401.168349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.168349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.168349 (E_RNA) where: Base-Base interactions energy: -276.644 where: short stacking energy: -120.700 Base-Backbone interact. energy: -0.558 local terms energy: -123.965839 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -23.495 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: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -342.294908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.294908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.294908 (E_RNA) where: Base-Base interactions energy: -230.543 where: short stacking energy: -106.397 Base-Backbone interact. energy: -0.025 local terms energy: -111.726920 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -231.214695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.214695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.214695 (E_RNA) where: Base-Base interactions energy: -124.810 where: short stacking energy: -61.794 Base-Backbone interact. energy: -0.644 local terms energy: -105.761211 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -8.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -231.773064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.773064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.773064 (E_RNA) where: Base-Base interactions energy: -108.282 where: short stacking energy: -63.860 Base-Backbone interact. energy: -1.273 local terms energy: -122.217508 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -8.358 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: 437 Temperature: 0.900000 Total energy: -607.597299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.597299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.597299 (E_RNA) where: Base-Base interactions energy: -419.369 where: short stacking energy: -193.227 Base-Backbone interact. energy: -0.102 local terms energy: -188.126430 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -59.865 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: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -604.380862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.380862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.380862 (E_RNA) where: Base-Base interactions energy: -425.771 where: short stacking energy: -178.656 Base-Backbone interact. energy: -0.218 local terms energy: -178.392229 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -580.601608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.601608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.601608 (E_RNA) where: Base-Base interactions energy: -395.115 where: short stacking energy: -186.576 Base-Backbone interact. energy: -1.017 local terms energy: -184.470509 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -53.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -502.912027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.912027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.912027 (E_RNA) where: Base-Base interactions energy: -352.666 where: short stacking energy: -140.828 Base-Backbone interact. energy: 1.453 local terms energy: -151.698667 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -32.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -549.589924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.589924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.589924 (E_RNA) where: Base-Base interactions energy: -382.751 where: short stacking energy: -169.773 Base-Backbone interact. energy: -0.335 local terms energy: -166.503553 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -50.162 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: 437 Temperature: 1.150000 Total energy: -383.515972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.515972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.515972 (E_RNA) where: Base-Base interactions energy: -253.396 where: short stacking energy: -109.882 Base-Backbone interact. energy: -2.106 local terms energy: -128.013875 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -19.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -462.308234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.308234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.308234 (E_RNA) where: Base-Base interactions energy: -308.933 where: short stacking energy: -126.677 Base-Backbone interact. energy: -0.367 local terms energy: -153.008227 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -356.267503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.267503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.267503 (E_RNA) where: Base-Base interactions energy: -221.603 where: short stacking energy: -116.061 Base-Backbone interact. energy: -0.246 local terms energy: -134.418422 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -30.195 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: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -255.484571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.484571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.484571 (E_RNA) where: Base-Base interactions energy: -146.473 where: short stacking energy: -56.396 Base-Backbone interact. energy: -1.631 local terms energy: -107.380769 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -0.210 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: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -218.609117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.609117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.609117 (E_RNA) where: Base-Base interactions energy: -122.130 where: short stacking energy: -73.875 Base-Backbone interact. energy: -0.466 local terms energy: -96.013061 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -6.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -610.794100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.794100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.794100 (E_RNA) where: Base-Base interactions energy: -427.309 where: short stacking energy: -195.112 Base-Backbone interact. energy: 0.485 local terms energy: -183.970908 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -55.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -606.902558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.902558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.902558 (E_RNA) where: Base-Base interactions energy: -415.672 where: short stacking energy: -169.582 Base-Backbone interact. energy: 0.337 local terms energy: -191.567955 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -591.073984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.073984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.073984 (E_RNA) where: Base-Base interactions energy: -396.178 where: short stacking energy: -186.266 Base-Backbone interact. energy: -0.517 local terms energy: -194.378656 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -53.580 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: 438 Temperature: 1.050000 Total energy: -526.380167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.380167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.380167 (E_RNA) where: Base-Base interactions energy: -365.073 where: short stacking energy: -149.137 Base-Backbone interact. energy: -0.871 local terms energy: -160.436141 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -523.754295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.754295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.754295 (E_RNA) where: Base-Base interactions energy: -364.620 where: short stacking energy: -155.257 Base-Backbone interact. energy: -0.352 local terms energy: -158.782375 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -410.838342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.838342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.838342 (E_RNA) where: Base-Base interactions energy: -272.875 where: short stacking energy: -138.013 Base-Backbone interact. energy: -0.365 local terms energy: -137.597984 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -32.827 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: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -438.487207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.487207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.487207 (E_RNA) where: Base-Base interactions energy: -286.782 where: short stacking energy: -114.832 Base-Backbone interact. energy: -0.628 local terms energy: -151.076979 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -31.730 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: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -378.486653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.486653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.486653 (E_RNA) where: Base-Base interactions energy: -242.112 where: short stacking energy: -109.307 Base-Backbone interact. energy: -0.247 local terms energy: -136.128531 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -23.528 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: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -241.459974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.459974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.459974 (E_RNA) where: Base-Base interactions energy: -136.916 where: short stacking energy: -64.107 Base-Backbone interact. energy: -0.498 local terms energy: -104.045856 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -4.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -207.147977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.147977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.147977 (E_RNA) where: Base-Base interactions energy: -98.238 where: short stacking energy: -55.755 Base-Backbone interact. energy: -1.174 local terms energy: -107.735849 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -1.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -616.512686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.512686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.512686 (E_RNA) where: Base-Base interactions energy: -419.701 where: short stacking energy: -197.752 Base-Backbone interact. energy: -0.251 local terms energy: -196.560762 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -58.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -606.271245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.271245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.271245 (E_RNA) where: Base-Base interactions energy: -429.021 where: short stacking energy: -177.920 Base-Backbone interact. energy: -0.459 local terms energy: -176.791334 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -46.577 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: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -596.000541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.000541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.000541 (E_RNA) where: Base-Base interactions energy: -409.056 where: short stacking energy: -185.070 Base-Backbone interact. energy: 0.437 local terms energy: -187.381372 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -56.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -551.902898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.902898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.902898 (E_RNA) where: Base-Base interactions energy: -380.315 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.505 local terms energy: -171.082376 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -23.130 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: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -529.426670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.426670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.426670 (E_RNA) where: Base-Base interactions energy: -377.729 where: short stacking energy: -154.167 Base-Backbone interact. energy: -0.166 local terms energy: -151.531631 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -424.135016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.135016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.135016 (E_RNA) where: Base-Base interactions energy: -280.951 where: short stacking energy: -127.256 Base-Backbone interact. energy: 4.732 local terms energy: -147.915719 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -32.317 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: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -404.662622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.662622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.662622 (E_RNA) where: Base-Base interactions energy: -268.560 where: short stacking energy: -124.385 Base-Backbone interact. energy: -0.494 local terms energy: -135.608498 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -27.721 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: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -352.247813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.247813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.247813 (E_RNA) where: Base-Base interactions energy: -226.494 where: short stacking energy: -98.012 Base-Backbone interact. energy: 0.940 local terms energy: -126.693990 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -12.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -248.490583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.490583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.490583 (E_RNA) where: Base-Base interactions energy: -136.462 where: short stacking energy: -74.725 Base-Backbone interact. energy: -0.965 local terms energy: -111.063926 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -9.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -153.714198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.714198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.714198 (E_RNA) where: Base-Base interactions energy: -57.047 where: short stacking energy: -46.849 Base-Backbone interact. energy: -0.262 local terms energy: -96.405298 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: 1.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -606.476851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.476851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.476851 (E_RNA) where: Base-Base interactions energy: -422.662 where: short stacking energy: -178.306 Base-Backbone interact. energy: -1.970 local terms energy: -181.844919 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -48.776 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: 440 Temperature: 0.950000 Total energy: -603.125395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.125395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.125395 (E_RNA) where: Base-Base interactions energy: -429.078 where: short stacking energy: -191.976 Base-Backbone interact. energy: -0.024 local terms energy: -174.023404 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -54.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -578.259040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.259040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.259040 (E_RNA) where: Base-Base interactions energy: -405.799 where: short stacking energy: -184.184 Base-Backbone interact. energy: -0.484 local terms energy: -171.976355 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -19.387 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: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -554.905280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.905280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.905280 (E_RNA) where: Base-Base interactions energy: -367.288 where: short stacking energy: -162.929 Base-Backbone interact. energy: -0.038 local terms energy: -187.579033 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -21.256 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: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -517.602920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.602920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.602920 (E_RNA) where: Base-Base interactions energy: -355.418 where: short stacking energy: -153.690 Base-Backbone interact. energy: -0.578 local terms energy: -161.606804 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -47.865 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: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -429.450210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.450210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.450210 (E_RNA) where: Base-Base interactions energy: -286.020 where: short stacking energy: -127.605 Base-Backbone interact. energy: 0.032 local terms energy: -143.461846 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -25.419 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: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -343.993918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.993918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.993918 (E_RNA) where: Base-Base interactions energy: -225.769 where: short stacking energy: -96.564 Base-Backbone interact. energy: -0.586 local terms energy: -117.638737 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -21.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -363.714636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.714636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.714636 (E_RNA) where: Base-Base interactions energy: -216.953 where: short stacking energy: -103.294 Base-Backbone interact. energy: 1.525 local terms energy: -148.286229 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -175.711208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.711208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.711208 (E_RNA) where: Base-Base interactions energy: -64.617 where: short stacking energy: -56.689 Base-Backbone interact. energy: -0.098 local terms energy: -110.996469 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -9.378 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: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -224.026594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.026594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.026594 (E_RNA) where: Base-Base interactions energy: -123.259 where: short stacking energy: -58.220 Base-Backbone interact. energy: 0.248 local terms energy: -101.015107 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -6.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -614.168493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.168493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.168493 (E_RNA) where: Base-Base interactions energy: -428.052 where: short stacking energy: -173.738 Base-Backbone interact. energy: -1.242 local terms energy: -184.874904 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -599.172678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.172678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.172678 (E_RNA) where: Base-Base interactions energy: -418.286 where: short stacking energy: -194.440 Base-Backbone interact. energy: -0.392 local terms energy: -180.494711 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -58.282 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: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -587.886669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.886669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.886669 (E_RNA) where: Base-Base interactions energy: -399.076 where: short stacking energy: -180.784 Base-Backbone interact. energy: -0.027 local terms energy: -188.783462 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -52.294 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: 441 Temperature: 1.050000 Total energy: -550.129324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.129324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.129324 (E_RNA) where: Base-Base interactions energy: -378.120 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.575 local terms energy: -171.434544 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -525.290831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.290831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.290831 (E_RNA) where: Base-Base interactions energy: -353.148 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.158 local terms energy: -171.985587 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -50.121 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: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -422.740201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.740201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.740201 (E_RNA) where: Base-Base interactions energy: -292.429 where: short stacking energy: -122.672 Base-Backbone interact. energy: 1.449 local terms energy: -131.760400 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -26.841 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: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -367.126556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.126556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.126556 (E_RNA) where: Base-Base interactions energy: -231.216 where: short stacking energy: -108.061 Base-Backbone interact. energy: -0.399 local terms energy: -135.511270 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -21.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -380.557644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.557644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.557644 (E_RNA) where: Base-Base interactions energy: -246.359 where: short stacking energy: -120.149 Base-Backbone interact. energy: -0.447 local terms energy: -133.751091 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -26.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -212.967287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.967287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.967287 (E_RNA) where: Base-Base interactions energy: -108.950 where: short stacking energy: -65.222 Base-Backbone interact. energy: 0.548 local terms energy: -104.565374 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: 2.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -219.157919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.157919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.157919 (E_RNA) where: Base-Base interactions energy: -114.196 where: short stacking energy: -63.106 Base-Backbone interact. energy: 1.543 local terms energy: -106.505366 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -8.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -618.462656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.462656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.462656 (E_RNA) where: Base-Base interactions energy: -418.543 where: short stacking energy: -191.577 Base-Backbone interact. energy: -1.069 local terms energy: -198.850963 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -55.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -613.912440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.912440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.912440 (E_RNA) where: Base-Base interactions energy: -425.858 where: short stacking energy: -182.349 Base-Backbone interact. energy: -1.139 local terms energy: -186.915756 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -52.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -557.576063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.576063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.576063 (E_RNA) where: Base-Base interactions energy: -396.581 where: short stacking energy: -170.373 Base-Backbone interact. energy: -0.550 local terms energy: -160.444715 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -45.764 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: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -570.835469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.835469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.835469 (E_RNA) where: Base-Base interactions energy: -393.881 where: short stacking energy: -176.638 Base-Backbone interact. energy: 0.422 local terms energy: -177.376147 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -49.367 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: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -532.873411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.873411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.873411 (E_RNA) where: Base-Base interactions energy: -378.442 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.129 local terms energy: -154.302304 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -37.821 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -414.628136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.628136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.628136 (E_RNA) where: Base-Base interactions energy: -263.814 where: short stacking energy: -130.717 Base-Backbone interact. energy: -1.007 local terms energy: -149.806364 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -413.813253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.813253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.813253 (E_RNA) where: Base-Base interactions energy: -270.137 where: short stacking energy: -122.878 Base-Backbone interact. energy: -0.480 local terms energy: -143.196944 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -33.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -366.223613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.223613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.223613 (E_RNA) where: Base-Base interactions energy: -237.415 where: short stacking energy: -108.248 Base-Backbone interact. energy: -0.437 local terms energy: -128.371731 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -18.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -232.886122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.886122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.886122 (E_RNA) where: Base-Base interactions energy: -136.364 where: short stacking energy: -76.572 Base-Backbone interact. energy: 0.778 local terms energy: -97.299433 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -7.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -197.409506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.409506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.409506 (E_RNA) where: Base-Base interactions energy: -102.944 where: short stacking energy: -52.678 Base-Backbone interact. energy: 1.623 local terms energy: -96.088361 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -6.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -604.683249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.683249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.683249 (E_RNA) where: Base-Base interactions energy: -420.365 where: short stacking energy: -191.172 Base-Backbone interact. energy: -0.105 local terms energy: -184.213738 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -55.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -619.616035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.616035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.616035 (E_RNA) where: Base-Base interactions energy: -420.027 where: short stacking energy: -178.385 Base-Backbone interact. energy: -2.153 local terms energy: -197.435484 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -40.338 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -54.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -556.015520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.015520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.015520 (E_RNA) where: Base-Base interactions energy: -381.134 where: short stacking energy: -160.540 Base-Backbone interact. energy: -0.148 local terms energy: -174.734375 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -596.613423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.613423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.613423 (E_RNA) where: Base-Base interactions energy: -406.409 where: short stacking energy: -178.895 Base-Backbone interact. energy: -0.744 local terms energy: -189.460590 where: bonds (distance) C4'-P energy: -34.895 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -52.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -526.886876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.886876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.886876 (E_RNA) where: Base-Base interactions energy: -369.230 where: short stacking energy: -151.469 Base-Backbone interact. energy: -0.262 local terms energy: -157.394397 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -28.021 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: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -442.130027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.130027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.130027 (E_RNA) where: Base-Base interactions energy: -290.823 where: short stacking energy: -122.405 Base-Backbone interact. energy: -0.279 local terms energy: -151.027436 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -392.601238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.601238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.601238 (E_RNA) where: Base-Base interactions energy: -241.390 where: short stacking energy: -118.606 Base-Backbone interact. energy: 1.087 local terms energy: -152.297912 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -29.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -387.809921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.809921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.809921 (E_RNA) where: Base-Base interactions energy: -252.940 where: short stacking energy: -122.748 Base-Backbone interact. energy: 0.671 local terms energy: -135.540553 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -26.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -238.074142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.074142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.074142 (E_RNA) where: Base-Base interactions energy: -139.038 where: short stacking energy: -69.878 Base-Backbone interact. energy: 0.301 local terms energy: -99.336979 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -2.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -235.784445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.784445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.784445 (E_RNA) where: Base-Base interactions energy: -129.343 where: short stacking energy: -70.297 Base-Backbone interact. energy: -0.566 local terms energy: -105.875113 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -10.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -621.535316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.535316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.535316 (E_RNA) where: Base-Base interactions energy: -427.826 where: short stacking energy: -172.365 Base-Backbone interact. energy: -0.406 local terms energy: -193.303073 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -601.802788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.802788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.802788 (E_RNA) where: Base-Base interactions energy: -403.700 where: short stacking energy: -199.434 Base-Backbone interact. energy: -0.010 local terms energy: -198.093306 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -33.076 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: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -603.895480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.895480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.895480 (E_RNA) where: Base-Base interactions energy: -416.063 where: short stacking energy: -187.910 Base-Backbone interact. energy: -0.894 local terms energy: -186.937955 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -54.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -552.580180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.580180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.580180 (E_RNA) where: Base-Base interactions energy: -373.395 where: short stacking energy: -158.288 Base-Backbone interact. energy: -0.563 local terms energy: -178.621810 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -40.837 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -42.244 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: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -526.108511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.108511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.108511 (E_RNA) where: Base-Base interactions energy: -358.229 where: short stacking energy: -152.288 Base-Backbone interact. energy: -1.027 local terms energy: -166.852617 where: bonds (distance) C4'-P energy: -32.166 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -447.972581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.972581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.972581 (E_RNA) where: Base-Base interactions energy: -302.212 where: short stacking energy: -132.610 Base-Backbone interact. energy: -0.898 local terms energy: -144.862872 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -399.294102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.294102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.294102 (E_RNA) where: Base-Base interactions energy: -262.791 where: short stacking energy: -121.495 Base-Backbone interact. energy: 0.857 local terms energy: -137.360229 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -36.823 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -27.873 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: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -386.448861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.448861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.448861 (E_RNA) where: Base-Base interactions energy: -254.260 where: short stacking energy: -111.995 Base-Backbone interact. energy: -0.295 local terms energy: -131.893114 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -23.241 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: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -230.560563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.560563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.560563 (E_RNA) where: Base-Base interactions energy: -126.770 where: short stacking energy: -82.753 Base-Backbone interact. energy: -0.510 local terms energy: -103.280828 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -7.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -232.660365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.660365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.660365 (E_RNA) where: Base-Base interactions energy: -118.635 where: short stacking energy: -77.059 Base-Backbone interact. energy: 0.791 local terms energy: -114.816275 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -5.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -615.972385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.972385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.972385 (E_RNA) where: Base-Base interactions energy: -430.032 where: short stacking energy: -183.213 Base-Backbone interact. energy: -1.336 local terms energy: -184.604227 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -56.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -600.870878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.870878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.870878 (E_RNA) where: Base-Base interactions energy: -413.986 where: short stacking energy: -193.972 Base-Backbone interact. energy: -0.521 local terms energy: -186.364046 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -55.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -588.760157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.760157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.760157 (E_RNA) where: Base-Base interactions energy: -405.051 where: short stacking energy: -182.388 Base-Backbone interact. energy: -0.444 local terms energy: -183.264249 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -55.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -526.829586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.829586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.829586 (E_RNA) where: Base-Base interactions energy: -376.352 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.142 local terms energy: -150.336120 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -18.271 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: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -530.478050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.478050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.478050 (E_RNA) where: Base-Base interactions energy: -371.227 where: short stacking energy: -157.501 Base-Backbone interact. energy: -0.466 local terms energy: -158.785048 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -416.855192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.855192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.855192 (E_RNA) where: Base-Base interactions energy: -273.805 where: short stacking energy: -128.389 Base-Backbone interact. energy: 0.156 local terms energy: -143.206489 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -417.150526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.150526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.150526 (E_RNA) where: Base-Base interactions energy: -278.954 where: short stacking energy: -131.124 Base-Backbone interact. energy: -1.151 local terms energy: -137.045539 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -372.816654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.816654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.816654 (E_RNA) where: Base-Base interactions energy: -261.500 where: short stacking energy: -113.611 Base-Backbone interact. energy: -0.045 local terms energy: -111.270889 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -11.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -269.480631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.480631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.480631 (E_RNA) where: Base-Base interactions energy: -145.303 where: short stacking energy: -85.658 Base-Backbone interact. energy: -0.137 local terms energy: -124.040447 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -13.667 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: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -218.661753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.661753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.661753 (E_RNA) where: Base-Base interactions energy: -115.089 where: short stacking energy: -66.624 Base-Backbone interact. energy: -0.408 local terms energy: -103.164189 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -3.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -619.174651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.174651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.174651 (E_RNA) where: Base-Base interactions energy: -427.488 where: short stacking energy: -186.504 Base-Backbone interact. energy: -0.187 local terms energy: -191.500022 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -56.918 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: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -600.057018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.057018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.057018 (E_RNA) where: Base-Base interactions energy: -417.378 where: short stacking energy: -186.692 Base-Backbone interact. energy: -0.007 local terms energy: -182.671147 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -52.234 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: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -597.112218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.112218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.112218 (E_RNA) where: Base-Base interactions energy: -402.298 where: short stacking energy: -181.415 Base-Backbone interact. energy: -0.212 local terms energy: -194.601606 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -53.825 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: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -550.712209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.712209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.712209 (E_RNA) where: Base-Base interactions energy: -380.909 where: short stacking energy: -167.060 Base-Backbone interact. energy: 0.524 local terms energy: -170.326693 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -523.500541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.500541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.500541 (E_RNA) where: Base-Base interactions energy: -373.819 where: short stacking energy: -148.348 Base-Backbone interact. energy: -0.800 local terms energy: -148.880988 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -411.606089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.606089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.606089 (E_RNA) where: Base-Base interactions energy: -267.176 where: short stacking energy: -113.535 Base-Backbone interact. energy: -2.362 local terms energy: -142.067402 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -19.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -372.251743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.251743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.251743 (E_RNA) where: Base-Base interactions energy: -243.727 where: short stacking energy: -105.022 Base-Backbone interact. energy: 1.567 local terms energy: -130.092466 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -17.665 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: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -393.608077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.608077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.608077 (E_RNA) where: Base-Base interactions energy: -268.995 where: short stacking energy: -121.600 Base-Backbone interact. energy: -0.433 local terms energy: -124.180160 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -26.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -224.463274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.463274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.463274 (E_RNA) where: Base-Base interactions energy: -113.564 where: short stacking energy: -66.859 Base-Backbone interact. energy: -0.305 local terms energy: -110.593785 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -9.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -230.274869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.274869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.274869 (E_RNA) where: Base-Base interactions energy: -124.498 where: short stacking energy: -75.891 Base-Backbone interact. energy: -1.234 local terms energy: -104.542949 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -17.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -619.035460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.035460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.035460 (E_RNA) where: Base-Base interactions energy: -427.477 where: short stacking energy: -184.234 Base-Backbone interact. energy: -0.555 local terms energy: -191.004245 where: bonds (distance) C4'-P energy: -37.710 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -37.426 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -54.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -590.979764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.979764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.979764 (E_RNA) where: Base-Base interactions energy: -400.645 where: short stacking energy: -178.374 Base-Backbone interact. energy: -0.628 local terms energy: -189.706702 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -29.853 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: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -590.100789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.100789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.100789 (E_RNA) where: Base-Base interactions energy: -408.494 where: short stacking energy: -180.530 Base-Backbone interact. energy: -0.093 local terms energy: -181.513758 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -534.311587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.311587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.311587 (E_RNA) where: Base-Base interactions energy: -375.741 where: short stacking energy: -156.214 Base-Backbone interact. energy: -0.482 local terms energy: -158.088439 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -531.780933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.780933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.780933 (E_RNA) where: Base-Base interactions energy: -364.755 where: short stacking energy: -156.500 Base-Backbone interact. energy: 0.309 local terms energy: -167.334578 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -420.956068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.956068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.956068 (E_RNA) where: Base-Base interactions energy: -277.047 where: short stacking energy: -123.800 Base-Backbone interact. energy: -0.873 local terms energy: -143.036561 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -420.217286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.217286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.217286 (E_RNA) where: Base-Base interactions energy: -278.981 where: short stacking energy: -128.224 Base-Backbone interact. energy: 0.140 local terms energy: -141.375879 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -30.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -447.348628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.348628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.348628 (E_RNA) where: Base-Base interactions energy: -315.264 where: short stacking energy: -146.613 Base-Backbone interact. energy: -0.310 local terms energy: -131.774376 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -5.459 tors. eta vs tors. theta energy: -36.823 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: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -238.974994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.974994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.974994 (E_RNA) where: Base-Base interactions energy: -115.467 where: short stacking energy: -72.686 Base-Backbone interact. energy: -0.780 local terms energy: -122.728022 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -10.218 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: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -212.165041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.165041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.165041 (E_RNA) where: Base-Base interactions energy: -114.855 where: short stacking energy: -81.842 Base-Backbone interact. energy: 1.648 local terms energy: -98.957965 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -12.101 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: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -628.132971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.132971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.132971 (E_RNA) where: Base-Base interactions energy: -442.277 where: short stacking energy: -190.502 Base-Backbone interact. energy: -0.447 local terms energy: -185.409222 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -51.841 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: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -593.369501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.369501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.369501 (E_RNA) where: Base-Base interactions energy: -408.624 where: short stacking energy: -192.180 Base-Backbone interact. energy: -0.769 local terms energy: -183.977241 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -22.912 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: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -584.601599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.601599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.601599 (E_RNA) where: Base-Base interactions energy: -407.178 where: short stacking energy: -172.520 Base-Backbone interact. energy: -0.033 local terms energy: -177.390872 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -51.047 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: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -524.923531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.923531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.923531 (E_RNA) where: Base-Base interactions energy: -358.736 where: short stacking energy: -144.005 Base-Backbone interact. energy: -0.765 local terms energy: -165.422916 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -542.551302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.551302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.551302 (E_RNA) where: Base-Base interactions energy: -374.038 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.825 local terms energy: -167.688487 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -25.523 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: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -453.791915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.791915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.791915 (E_RNA) where: Base-Base interactions energy: -304.117 where: short stacking energy: -136.873 Base-Backbone interact. energy: -1.129 local terms energy: -148.545818 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -27.791 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: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -462.938794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.938794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.938794 (E_RNA) where: Base-Base interactions energy: -309.062 where: short stacking energy: -130.031 Base-Backbone interact. energy: -0.735 local terms energy: -153.141092 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -401.038278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.038278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.038278 (E_RNA) where: Base-Base interactions energy: -271.172 where: short stacking energy: -131.000 Base-Backbone interact. energy: -0.231 local terms energy: -129.635891 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -17.005 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: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -218.418449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.418449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.418449 (E_RNA) where: Base-Base interactions energy: -108.881 where: short stacking energy: -64.963 Base-Backbone interact. energy: -0.888 local terms energy: -108.649299 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -18.305 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: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -211.675628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.675628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.675628 (E_RNA) where: Base-Base interactions energy: -113.182 where: short stacking energy: -69.025 Base-Backbone interact. energy: 0.040 local terms energy: -98.533130 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -2.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -630.883543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.883543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.883543 (E_RNA) where: Base-Base interactions energy: -441.622 where: short stacking energy: -184.996 Base-Backbone interact. energy: -0.017 local terms energy: -189.244138 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -605.277522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.277522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.277522 (E_RNA) where: Base-Base interactions energy: -425.134 where: short stacking energy: -197.454 Base-Backbone interact. energy: -0.123 local terms energy: -180.020270 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -58.712 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: 449 Temperature: 1.000000 Total energy: -576.526293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.526293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.526293 (E_RNA) where: Base-Base interactions energy: -392.290 where: short stacking energy: -179.499 Base-Backbone interact. energy: -1.091 local terms energy: -183.144625 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -52.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -556.749249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.749249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.749249 (E_RNA) where: Base-Base interactions energy: -395.147 where: short stacking energy: -160.525 Base-Backbone interact. energy: -0.279 local terms energy: -161.323049 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -17.050 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: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -513.539762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.539762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.539762 (E_RNA) where: Base-Base interactions energy: -364.286 where: short stacking energy: -141.069 Base-Backbone interact. energy: 0.245 local terms energy: -149.498347 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -490.891169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.891169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.891169 (E_RNA) where: Base-Base interactions energy: -334.352 where: short stacking energy: -141.449 Base-Backbone interact. energy: -0.475 local terms energy: -156.064356 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -387.925863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.925863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.925863 (E_RNA) where: Base-Base interactions energy: -258.293 where: short stacking energy: -118.849 Base-Backbone interact. energy: 2.426 local terms energy: -132.058932 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -21.430 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: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -409.626482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.626482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.626482 (E_RNA) where: Base-Base interactions energy: -289.118 where: short stacking energy: -117.870 Base-Backbone interact. energy: -0.505 local terms energy: -120.003786 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -16.112 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: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -172.460476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.460476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.460476 (E_RNA) where: Base-Base interactions energy: -62.947 where: short stacking energy: -58.878 Base-Backbone interact. energy: 1.222 local terms energy: -110.735462 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -0.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -216.068457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.068457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.068457 (E_RNA) where: Base-Base interactions energy: -123.359 where: short stacking energy: -76.312 Base-Backbone interact. energy: -0.840 local terms energy: -91.868952 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -3.046 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: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -624.627702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.627702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.627702 (E_RNA) where: Base-Base interactions energy: -431.826 where: short stacking energy: -179.658 Base-Backbone interact. energy: -1.049 local terms energy: -191.752587 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -39.033 flat angles P-C4'-P energy: -29.061 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: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -597.451836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.451836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.451836 (E_RNA) where: Base-Base interactions energy: -409.192 where: short stacking energy: -192.356 Base-Backbone interact. energy: -0.018 local terms energy: -188.242577 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -55.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -568.147331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.147331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.147331 (E_RNA) where: Base-Base interactions energy: -388.379 where: short stacking energy: -177.177 Base-Backbone interact. energy: -0.248 local terms energy: -179.520281 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -30.695 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: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -558.320377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.320377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.320377 (E_RNA) where: Base-Base interactions energy: -389.693 where: short stacking energy: -174.992 Base-Backbone interact. energy: -0.501 local terms energy: -168.126308 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -49.629 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: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -503.824041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.824041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.824041 (E_RNA) where: Base-Base interactions energy: -353.434 where: short stacking energy: -149.436 Base-Backbone interact. energy: -0.259 local terms energy: -150.131376 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -479.447946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.447946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.447946 (E_RNA) where: Base-Base interactions energy: -316.058 where: short stacking energy: -145.243 Base-Backbone interact. energy: 0.120 local terms energy: -163.509538 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -438.638690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.638690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.638690 (E_RNA) where: Base-Base interactions energy: -295.187 where: short stacking energy: -126.458 Base-Backbone interact. energy: 1.932 local terms energy: -145.383147 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -29.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -384.847449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.847449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.847449 (E_RNA) where: Base-Base interactions energy: -255.324 where: short stacking energy: -112.023 Base-Backbone interact. energy: -0.511 local terms energy: -129.011950 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -26.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -258.775123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.775123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.775123 (E_RNA) where: Base-Base interactions energy: -165.532 where: short stacking energy: -90.801 Base-Backbone interact. energy: -0.308 local terms energy: -92.934609 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -9.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -151.561918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.561918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.561918 (E_RNA) where: Base-Base interactions energy: -38.223 where: short stacking energy: -29.989 Base-Backbone interact. energy: 0.652 local terms energy: -113.990750 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: 3.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -633.164650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.164650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.164650 (E_RNA) where: Base-Base interactions energy: -436.523 where: short stacking energy: -198.492 Base-Backbone interact. energy: -0.290 local terms energy: -196.351691 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -31.228 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: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -597.078347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.078347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.078347 (E_RNA) where: Base-Base interactions energy: -409.142 where: short stacking energy: -185.364 Base-Backbone interact. energy: -0.066 local terms energy: -187.870036 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -23.996 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: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -567.285225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.285225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.285225 (E_RNA) where: Base-Base interactions energy: -393.465 where: short stacking energy: -176.859 Base-Backbone interact. energy: -0.544 local terms energy: -173.276965 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -562.802446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.802446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.802446 (E_RNA) where: Base-Base interactions energy: -395.960 where: short stacking energy: -175.142 Base-Backbone interact. energy: -0.553 local terms energy: -166.289573 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -49.908 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: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -504.272900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.272900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.272900 (E_RNA) where: Base-Base interactions energy: -342.671 where: short stacking energy: -145.177 Base-Backbone interact. energy: -1.086 local terms energy: -160.515444 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -468.906105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.906105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.906105 (E_RNA) where: Base-Base interactions energy: -324.983 where: short stacking energy: -137.408 Base-Backbone interact. energy: -1.116 local terms energy: -142.807292 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -428.209343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.209343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.209343 (E_RNA) where: Base-Base interactions energy: -307.883 where: short stacking energy: -126.952 Base-Backbone interact. energy: -0.698 local terms energy: -119.628782 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -346.443794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.443794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.443794 (E_RNA) where: Base-Base interactions energy: -221.843 where: short stacking energy: -94.940 Base-Backbone interact. energy: -1.211 local terms energy: -123.390322 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -23.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -243.463318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.463318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.463318 (E_RNA) where: Base-Base interactions energy: -136.203 where: short stacking energy: -87.257 Base-Backbone interact. energy: 1.140 local terms energy: -108.399822 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -16.290 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: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -162.812309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.812309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.812309 (E_RNA) where: Base-Base interactions energy: -56.130 where: short stacking energy: -54.110 Base-Backbone interact. energy: -0.295 local terms energy: -106.387353 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -6.996 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: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -614.308029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.308029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.308029 (E_RNA) where: Base-Base interactions energy: -417.617 where: short stacking energy: -187.279 Base-Backbone interact. energy: -0.358 local terms energy: -196.333035 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -56.345 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: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -602.286473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.286473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.286473 (E_RNA) where: Base-Base interactions energy: -426.109 where: short stacking energy: -184.465 Base-Backbone interact. energy: -0.967 local terms energy: -175.210907 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -52.144 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: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -581.320500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.320500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.320500 (E_RNA) where: Base-Base interactions energy: -414.632 where: short stacking energy: -190.237 Base-Backbone interact. energy: -0.010 local terms energy: -166.678483 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -54.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -543.795077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.795077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.795077 (E_RNA) where: Base-Base interactions energy: -371.271 where: short stacking energy: -175.732 Base-Backbone interact. energy: -0.100 local terms energy: -172.423787 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -51.137 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: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -501.306605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.306605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.306605 (E_RNA) where: Base-Base interactions energy: -339.324 where: short stacking energy: -154.045 Base-Backbone interact. energy: -0.327 local terms energy: -161.655698 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -40.619 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: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -502.693099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.693099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.693099 (E_RNA) where: Base-Base interactions energy: -343.907 where: short stacking energy: -135.694 Base-Backbone interact. energy: -1.402 local terms energy: -157.384060 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -434.492613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.492613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.492613 (E_RNA) where: Base-Base interactions energy: -303.908 where: short stacking energy: -125.170 Base-Backbone interact. energy: -1.184 local terms energy: -129.400735 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -13.939 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: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -301.824309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.824309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.824309 (E_RNA) where: Base-Base interactions energy: -186.448 where: short stacking energy: -85.989 Base-Backbone interact. energy: 0.214 local terms energy: -115.589621 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -14.982 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: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -174.840776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.840776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.840776 (E_RNA) where: Base-Base interactions energy: -74.227 where: short stacking energy: -70.402 Base-Backbone interact. energy: -0.479 local terms energy: -100.134502 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -4.987 tors. eta vs tors. theta energy: -9.944 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: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -158.620506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.620506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.620506 (E_RNA) where: Base-Base interactions energy: -57.353 where: short stacking energy: -57.319 Base-Backbone interact. energy: -0.940 local terms energy: -100.328277 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -3.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -619.291512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.291512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.291512 (E_RNA) where: Base-Base interactions energy: -427.514 where: short stacking energy: -194.822 Base-Backbone interact. energy: -0.199 local terms energy: -191.577961 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -59.401 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: 453 Temperature: 0.950000 Total energy: -625.094219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.094219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.094219 (E_RNA) where: Base-Base interactions energy: -439.000 where: short stacking energy: -181.505 Base-Backbone interact. energy: -0.637 local terms energy: -185.457475 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -591.255676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.255676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.255676 (E_RNA) where: Base-Base interactions energy: -402.849 where: short stacking energy: -189.788 Base-Backbone interact. energy: -0.020 local terms energy: -188.385873 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -54.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -540.322084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.322084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.322084 (E_RNA) where: Base-Base interactions energy: -375.341 where: short stacking energy: -169.857 Base-Backbone interact. energy: -0.112 local terms energy: -164.868992 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -518.173446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.173446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.173446 (E_RNA) where: Base-Base interactions energy: -359.341 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.342 local terms energy: -158.490031 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -484.944069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.944069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.944069 (E_RNA) where: Base-Base interactions energy: -323.292 where: short stacking energy: -145.393 Base-Backbone interact. energy: -0.242 local terms energy: -161.409774 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -37.087 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -437.126037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.126037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.126037 (E_RNA) where: Base-Base interactions energy: -287.159 where: short stacking energy: -126.737 Base-Backbone interact. energy: -0.389 local terms energy: -149.578569 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -26.065 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: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -336.250206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.250206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.250206 (E_RNA) where: Base-Base interactions energy: -188.682 where: short stacking energy: -96.991 Base-Backbone interact. energy: -0.425 local terms energy: -147.143364 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -185.770142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.770142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.770142 (E_RNA) where: Base-Base interactions energy: -68.228 where: short stacking energy: -68.075 Base-Backbone interact. energy: -0.433 local terms energy: -117.108990 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -9.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -163.775598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.775598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.775598 (E_RNA) where: Base-Base interactions energy: -73.930 where: short stacking energy: -42.774 Base-Backbone interact. energy: 0.549 local terms energy: -90.394528 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: 4.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -621.959380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.959380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.959380 (E_RNA) where: Base-Base interactions energy: -437.547 where: short stacking energy: -198.335 Base-Backbone interact. energy: -2.199 local terms energy: -182.213156 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -38.960 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -53.226 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: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -598.075252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.075252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.075252 (E_RNA) where: Base-Base interactions energy: -402.847 where: short stacking energy: -177.260 Base-Backbone interact. energy: -0.410 local terms energy: -194.818069 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -55.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -565.946282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.946282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.946282 (E_RNA) where: Base-Base interactions energy: -382.429 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.253 local terms energy: -183.264565 where: bonds (distance) C4'-P energy: -34.619 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -581.020916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.020916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.020916 (E_RNA) where: Base-Base interactions energy: -402.992 where: short stacking energy: -185.331 Base-Backbone interact. energy: 0.306 local terms energy: -178.334393 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -511.771887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.771887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.771887 (E_RNA) where: Base-Base interactions energy: -347.137 where: short stacking energy: -157.861 Base-Backbone interact. energy: -0.991 local terms energy: -163.643553 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -476.926527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.926527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.926527 (E_RNA) where: Base-Base interactions energy: -333.364 where: short stacking energy: -147.125 Base-Backbone interact. energy: -0.793 local terms energy: -142.769711 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -421.326013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.326013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.326013 (E_RNA) where: Base-Base interactions energy: -283.541 where: short stacking energy: -128.742 Base-Backbone interact. energy: -0.373 local terms energy: -137.412649 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -355.847235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.847235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.847235 (E_RNA) where: Base-Base interactions energy: -205.997 where: short stacking energy: -111.652 Base-Backbone interact. energy: -0.151 local terms energy: -149.699264 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -33.400 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: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -180.945975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.945975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.945975 (E_RNA) where: Base-Base interactions energy: -67.138 where: short stacking energy: -62.655 Base-Backbone interact. energy: 1.611 local terms energy: -115.419374 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -3.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -177.877395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.877395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.877395 (E_RNA) where: Base-Base interactions energy: -57.679 where: short stacking energy: -48.782 Base-Backbone interact. energy: -0.260 local terms energy: -119.937979 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -6.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -624.728896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.728896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.728896 (E_RNA) where: Base-Base interactions energy: -435.858 where: short stacking energy: -193.225 Base-Backbone interact. energy: -0.457 local terms energy: -188.413186 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -39.313 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -55.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -607.215162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.215162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.215162 (E_RNA) where: Base-Base interactions energy: -417.698 where: short stacking energy: -191.006 Base-Backbone interact. energy: -0.490 local terms energy: -189.027575 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -39.398 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -55.217 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: 455 Temperature: 1.000000 Total energy: -573.857465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.857465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.857465 (E_RNA) where: Base-Base interactions energy: -393.326 where: short stacking energy: -178.584 Base-Backbone interact. energy: -0.520 local terms energy: -180.011425 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -53.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -498.468234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.468234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.468234 (E_RNA) where: Base-Base interactions energy: -345.808 where: short stacking energy: -150.698 Base-Backbone interact. energy: -0.109 local terms energy: -152.550872 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -25.722 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: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -571.004888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.004888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.004888 (E_RNA) where: Base-Base interactions energy: -414.411 where: short stacking energy: -185.398 Base-Backbone interact. energy: -1.372 local terms energy: -155.221287 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -47.934 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: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -425.493361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.493361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.493361 (E_RNA) where: Base-Base interactions energy: -289.340 where: short stacking energy: -121.026 Base-Backbone interact. energy: -0.223 local terms energy: -135.930329 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -25.776 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: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -425.956917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.956917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.956917 (E_RNA) where: Base-Base interactions energy: -289.221 where: short stacking energy: -120.190 Base-Backbone interact. energy: -0.966 local terms energy: -135.769604 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -27.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -314.491116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.491116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.491116 (E_RNA) where: Base-Base interactions energy: -184.785 where: short stacking energy: -92.022 Base-Backbone interact. energy: 0.339 local terms energy: -130.045811 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -26.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -174.881712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.881712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.881712 (E_RNA) where: Base-Base interactions energy: -69.610 where: short stacking energy: -57.159 Base-Backbone interact. energy: -0.458 local terms energy: -104.813783 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -2.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -158.177313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.177313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.177313 (E_RNA) where: Base-Base interactions energy: -58.649 where: short stacking energy: -53.315 Base-Backbone interact. energy: -0.266 local terms energy: -99.262963 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -0.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -616.500967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.500967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.500967 (E_RNA) where: Base-Base interactions energy: -430.073 where: short stacking energy: -187.770 Base-Backbone interact. energy: -0.388 local terms energy: -186.039571 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -54.074 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: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -607.561799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.561799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.561799 (E_RNA) where: Base-Base interactions energy: -413.440 where: short stacking energy: -185.653 Base-Backbone interact. energy: -0.878 local terms energy: -193.244008 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -55.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -565.328467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.328467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.328467 (E_RNA) where: Base-Base interactions energy: -382.836 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.156 local terms energy: -182.336463 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -535.592587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.592587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.592587 (E_RNA) where: Base-Base interactions energy: -365.454 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.680 local terms energy: -169.457965 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -26.483 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: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -571.802669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.802669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.802669 (E_RNA) where: Base-Base interactions energy: -398.677 where: short stacking energy: -177.776 Base-Backbone interact. energy: -0.478 local terms energy: -172.648274 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -464.671767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.671767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.671767 (E_RNA) where: Base-Base interactions energy: -310.515 where: short stacking energy: -127.969 Base-Backbone interact. energy: -0.690 local terms energy: -153.466875 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -423.438555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.438555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.438555 (E_RNA) where: Base-Base interactions energy: -286.437 where: short stacking energy: -124.510 Base-Backbone interact. energy: -0.409 local terms energy: -136.592587 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -327.030679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.030679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.030679 (E_RNA) where: Base-Base interactions energy: -194.675 where: short stacking energy: -86.316 Base-Backbone interact. energy: 0.995 local terms energy: -133.350541 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -16.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -183.558066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.558066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.558066 (E_RNA) where: Base-Base interactions energy: -72.606 where: short stacking energy: -72.606 Base-Backbone interact. energy: 0.225 local terms energy: -111.177401 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -11.395 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: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -158.774870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.774870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.774870 (E_RNA) where: Base-Base interactions energy: -58.968 where: short stacking energy: -50.511 Base-Backbone interact. energy: -0.579 local terms energy: -99.227824 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -1.806 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: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -621.099849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.099849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.099849 (E_RNA) where: Base-Base interactions energy: -436.890 where: short stacking energy: -194.762 Base-Backbone interact. energy: -0.008 local terms energy: -184.202031 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -52.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -607.875650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.875650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.875650 (E_RNA) where: Base-Base interactions energy: -414.077 where: short stacking energy: -184.326 Base-Backbone interact. energy: -0.002 local terms energy: -193.796356 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -54.115 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: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -570.930274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.930274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.930274 (E_RNA) where: Base-Base interactions energy: -385.618 where: short stacking energy: -175.316 Base-Backbone interact. energy: -0.150 local terms energy: -185.162004 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -581.706934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.706934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.706934 (E_RNA) where: Base-Base interactions energy: -399.402 where: short stacking energy: -172.218 Base-Backbone interact. energy: -0.055 local terms energy: -182.249376 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -481.790691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.790691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.790691 (E_RNA) where: Base-Base interactions energy: -326.122 where: short stacking energy: -153.546 Base-Backbone interact. energy: -1.126 local terms energy: -154.543132 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -495.192317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.192317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.192317 (E_RNA) where: Base-Base interactions energy: -346.942 where: short stacking energy: -149.318 Base-Backbone interact. energy: 0.390 local terms energy: -148.640090 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -445.950807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.950807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.950807 (E_RNA) where: Base-Base interactions energy: -302.763 where: short stacking energy: -114.287 Base-Backbone interact. energy: -0.520 local terms energy: -142.667604 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -28.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -332.777625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.777625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.777625 (E_RNA) where: Base-Base interactions energy: -197.311 where: short stacking energy: -107.395 Base-Backbone interact. energy: 0.112 local terms energy: -135.578923 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -28.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -170.447270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.447270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.447270 (E_RNA) where: Base-Base interactions energy: -79.728 where: short stacking energy: -74.998 Base-Backbone interact. energy: 0.020 local terms energy: -90.739086 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -0.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -165.172126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.172126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.172126 (E_RNA) where: Base-Base interactions energy: -68.328 where: short stacking energy: -40.973 Base-Backbone interact. energy: -0.954 local terms energy: -95.890493 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -3.109 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: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -607.522483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.522483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.522483 (E_RNA) where: Base-Base interactions energy: -409.070 where: short stacking energy: -188.833 Base-Backbone interact. energy: -0.496 local terms energy: -197.955745 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -56.045 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: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -598.236727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.236727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.236727 (E_RNA) where: Base-Base interactions energy: -412.896 where: short stacking energy: -174.060 Base-Backbone interact. energy: -0.595 local terms energy: -184.745158 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -589.620886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.620886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.620886 (E_RNA) where: Base-Base interactions energy: -402.938 where: short stacking energy: -177.378 Base-Backbone interact. energy: -0.017 local terms energy: -186.665669 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -22.634 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: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -555.070972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.070972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.070972 (E_RNA) where: Base-Base interactions energy: -386.998 where: short stacking energy: -171.833 Base-Backbone interact. energy: -1.096 local terms energy: -166.977242 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -21.418 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: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -491.494325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.494325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.494325 (E_RNA) where: Base-Base interactions energy: -337.374 where: short stacking energy: -151.419 Base-Backbone interact. energy: -0.877 local terms energy: -153.243061 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -488.025781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.025781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.025781 (E_RNA) where: Base-Base interactions energy: -344.524 where: short stacking energy: -144.613 Base-Backbone interact. energy: -0.791 local terms energy: -142.709917 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -23.753 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: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -458.177551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.177551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.177551 (E_RNA) where: Base-Base interactions energy: -300.779 where: short stacking energy: -144.796 Base-Backbone interact. energy: -0.702 local terms energy: -156.695859 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -40.033 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: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -303.978745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.978745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.978745 (E_RNA) where: Base-Base interactions energy: -169.657 where: short stacking energy: -90.210 Base-Backbone interact. energy: 0.098 local terms energy: -134.419152 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -16.605 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: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -183.481628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.481628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.481628 (E_RNA) where: Base-Base interactions energy: -83.815 where: short stacking energy: -78.197 Base-Backbone interact. energy: 0.450 local terms energy: -100.115796 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -4.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -156.933773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.933773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.933773 (E_RNA) where: Base-Base interactions energy: -60.856 where: short stacking energy: -57.333 Base-Backbone interact. energy: 0.216 local terms energy: -96.293669 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -2.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -619.688012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.688012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.688012 (E_RNA) where: Base-Base interactions energy: -420.556 where: short stacking energy: -178.938 Base-Backbone interact. energy: -2.061 local terms energy: -197.070684 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -57.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -614.253957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.253957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.253957 (E_RNA) where: Base-Base interactions energy: -427.643 where: short stacking energy: -187.958 Base-Backbone interact. energy: -0.012 local terms energy: -186.598855 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -36.877 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -24.607 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: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -580.997628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.997628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.997628 (E_RNA) where: Base-Base interactions energy: -397.218 where: short stacking energy: -181.295 Base-Backbone interact. energy: -0.123 local terms energy: -183.655871 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -547.483901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.483901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.483901 (E_RNA) where: Base-Base interactions energy: -375.178 where: short stacking energy: -165.616 Base-Backbone interact. energy: -0.732 local terms energy: -171.573358 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -50.859 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: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -488.387652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.387652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.387652 (E_RNA) where: Base-Base interactions energy: -314.880 where: short stacking energy: -137.367 Base-Backbone interact. energy: -0.085 local terms energy: -173.422618 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -23.941 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: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -462.658145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.658145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.658145 (E_RNA) where: Base-Base interactions energy: -307.372 where: short stacking energy: -138.634 Base-Backbone interact. energy: -0.106 local terms energy: -155.180349 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -481.470539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.470539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.470539 (E_RNA) where: Base-Base interactions energy: -332.777 where: short stacking energy: -146.786 Base-Backbone interact. energy: 0.302 local terms energy: -148.995639 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -41.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -222.492820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.492820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.492820 (E_RNA) where: Base-Base interactions energy: -106.395 where: short stacking energy: -67.782 Base-Backbone interact. energy: 0.931 local terms energy: -117.028907 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -1.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -268.047708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.047708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.047708 (E_RNA) where: Base-Base interactions energy: -164.221 where: short stacking energy: -73.786 Base-Backbone interact. energy: 0.893 local terms energy: -104.719178 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -4.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -155.901305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.901305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.901305 (E_RNA) where: Base-Base interactions energy: -70.526 where: short stacking energy: -65.825 Base-Backbone interact. energy: -0.332 local terms energy: -85.043163 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: 2.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -619.237681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.237681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.237681 (E_RNA) where: Base-Base interactions energy: -429.443 where: short stacking energy: -202.621 Base-Backbone interact. energy: -0.173 local terms energy: -189.621812 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -53.330 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: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -625.286663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.286663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.286663 (E_RNA) where: Base-Base interactions energy: -435.228 where: short stacking energy: -186.663 Base-Backbone interact. energy: -2.189 local terms energy: -187.869592 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -57.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -575.935218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.935218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.935218 (E_RNA) where: Base-Base interactions energy: -392.809 where: short stacking energy: -174.707 Base-Backbone interact. energy: -0.089 local terms energy: -183.036915 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -552.051702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.051702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.051702 (E_RNA) where: Base-Base interactions energy: -391.132 where: short stacking energy: -162.672 Base-Backbone interact. energy: 0.207 local terms energy: -161.126872 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -503.276580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.276580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.276580 (E_RNA) where: Base-Base interactions energy: -338.124 where: short stacking energy: -144.358 Base-Backbone interact. energy: -3.346 local terms energy: -161.806489 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -475.398207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.398207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.398207 (E_RNA) where: Base-Base interactions energy: -324.892 where: short stacking energy: -135.254 Base-Backbone interact. energy: -0.629 local terms energy: -149.877169 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -395.257003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.257003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.257003 (E_RNA) where: Base-Base interactions energy: -244.514 where: short stacking energy: -114.162 Base-Backbone interact. energy: 1.692 local terms energy: -152.434915 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -193.776598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.776598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.776598 (E_RNA) where: Base-Base interactions energy: -79.926 where: short stacking energy: -77.773 Base-Backbone interact. energy: -0.309 local terms energy: -113.541167 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -7.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -279.637293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.637293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.637293 (E_RNA) where: Base-Base interactions energy: -152.743 where: short stacking energy: -90.122 Base-Backbone interact. energy: 0.831 local terms energy: -127.725836 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -16.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -157.978027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.978027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.978027 (E_RNA) where: Base-Base interactions energy: -70.494 where: short stacking energy: -56.462 Base-Backbone interact. energy: -0.384 local terms energy: -87.099514 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -7.296 tors. eta vs tors. theta energy: -6.441 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: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -615.660424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.660424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.660424 (E_RNA) where: Base-Base interactions energy: -425.905 where: short stacking energy: -195.534 Base-Backbone interact. energy: 0.637 local terms energy: -190.392751 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -57.718 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: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -598.218102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.218102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.218102 (E_RNA) where: Base-Base interactions energy: -420.471 where: short stacking energy: -184.010 Base-Backbone interact. energy: -1.813 local terms energy: -175.934414 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -576.337963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.337963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.337963 (E_RNA) where: Base-Base interactions energy: -399.380 where: short stacking energy: -176.715 Base-Backbone interact. energy: -0.375 local terms energy: -176.583167 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -55.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -544.694362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.694362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.694362 (E_RNA) where: Base-Base interactions energy: -381.656 where: short stacking energy: -171.018 Base-Backbone interact. energy: 0.453 local terms energy: -163.490513 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -22.733 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: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -501.583528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.583528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.583528 (E_RNA) where: Base-Base interactions energy: -333.488 where: short stacking energy: -146.832 Base-Backbone interact. energy: -0.554 local terms energy: -167.541931 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -491.662884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.662884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.662884 (E_RNA) where: Base-Base interactions energy: -341.837 where: short stacking energy: -133.487 Base-Backbone interact. energy: 3.515 local terms energy: -153.340574 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -39.985 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -409.696524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.696524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.696524 (E_RNA) where: Base-Base interactions energy: -275.114 where: short stacking energy: -127.983 Base-Backbone interact. energy: 0.156 local terms energy: -134.738503 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -294.386175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.386175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.386175 (E_RNA) where: Base-Base interactions energy: -181.647 where: short stacking energy: -77.347 Base-Backbone interact. energy: -0.403 local terms energy: -112.336842 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -2.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -182.692558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.692558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.692558 (E_RNA) where: Base-Base interactions energy: -79.273 where: short stacking energy: -70.704 Base-Backbone interact. energy: -0.149 local terms energy: -103.270793 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -10.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -175.046649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.046649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.046649 (E_RNA) where: Base-Base interactions energy: -63.404 where: short stacking energy: -57.557 Base-Backbone interact. energy: -0.373 local terms energy: -111.269063 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -3.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -596.688042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.688042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.688042 (E_RNA) where: Base-Base interactions energy: -412.460 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.657 local terms energy: -183.571498 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -45.986 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: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -613.228718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.228718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.228718 (E_RNA) where: Base-Base interactions energy: -428.036 where: short stacking energy: -192.445 Base-Backbone interact. energy: -1.020 local terms energy: -184.171881 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -40.174 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -55.911 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: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -581.815396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.815396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.815396 (E_RNA) where: Base-Base interactions energy: -399.351 where: short stacking energy: -177.618 Base-Backbone interact. energy: -0.342 local terms energy: -182.122364 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -55.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -545.983665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.983665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.983665 (E_RNA) where: Base-Base interactions energy: -360.977 where: short stacking energy: -151.091 Base-Backbone interact. energy: -0.165 local terms energy: -184.840842 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -28.113 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: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -531.696658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.696658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.696658 (E_RNA) where: Base-Base interactions energy: -365.378 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.238 local terms energy: -166.081096 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -483.597797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.597797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.597797 (E_RNA) where: Base-Base interactions energy: -325.832 where: short stacking energy: -149.921 Base-Backbone interact. energy: -0.443 local terms energy: -157.323033 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -398.245614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.245614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.245614 (E_RNA) where: Base-Base interactions energy: -258.234 where: short stacking energy: -106.349 Base-Backbone interact. energy: -0.005 local terms energy: -140.007486 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -321.091714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.091714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.091714 (E_RNA) where: Base-Base interactions energy: -192.256 where: short stacking energy: -92.806 Base-Backbone interact. energy: -0.887 local terms energy: -127.948887 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -168.404108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.404108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.404108 (E_RNA) where: Base-Base interactions energy: -60.983 where: short stacking energy: -44.545 Base-Backbone interact. energy: 1.954 local terms energy: -109.375195 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -1.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -180.113145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.113145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.113145 (E_RNA) where: Base-Base interactions energy: -66.276 where: short stacking energy: -66.276 Base-Backbone interact. energy: -0.133 local terms energy: -113.703919 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -10.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -594.959955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.959955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.959955 (E_RNA) where: Base-Base interactions energy: -415.010 where: short stacking energy: -176.752 Base-Backbone interact. energy: -1.347 local terms energy: -178.603191 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -601.997560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.997560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.997560 (E_RNA) where: Base-Base interactions energy: -417.707 where: short stacking energy: -191.699 Base-Backbone interact. energy: -0.016 local terms energy: -184.273887 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -19.423 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: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -590.554324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.554324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.554324 (E_RNA) where: Base-Base interactions energy: -418.403 where: short stacking energy: -190.358 Base-Backbone interact. energy: -0.286 local terms energy: -171.865123 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -28.135 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: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -543.505847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.505847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.505847 (E_RNA) where: Base-Base interactions energy: -376.852 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.707 local terms energy: -165.946235 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -43.370 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: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -542.925683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.925683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.925683 (E_RNA) where: Base-Base interactions energy: -372.475 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.461 local terms energy: -169.989144 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -441.847561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.847561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.847561 (E_RNA) where: Base-Base interactions energy: -288.769 where: short stacking energy: -154.561 Base-Backbone interact. energy: 0.524 local terms energy: -153.603041 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -35.934 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: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -478.476458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.476458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.476458 (E_RNA) where: Base-Base interactions energy: -310.722 where: short stacking energy: -146.639 Base-Backbone interact. energy: -0.129 local terms energy: -167.625518 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -315.517107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.517107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.517107 (E_RNA) where: Base-Base interactions energy: -194.281 where: short stacking energy: -84.373 Base-Backbone interact. energy: -0.381 local terms energy: -120.854783 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -11.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -164.489416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.489416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.489416 (E_RNA) where: Base-Base interactions energy: -54.525 where: short stacking energy: -51.734 Base-Backbone interact. energy: -0.148 local terms energy: -109.816649 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: 1.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -168.655926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.655926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.655926 (E_RNA) where: Base-Base interactions energy: -81.153 where: short stacking energy: -64.019 Base-Backbone interact. energy: 1.269 local terms energy: -88.771269 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -6.767 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: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -613.527198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.527198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.527198 (E_RNA) where: Base-Base interactions energy: -424.829 where: short stacking energy: -188.677 Base-Backbone interact. energy: -2.399 local terms energy: -186.299370 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -54.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -603.733049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.733049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.733049 (E_RNA) where: Base-Base interactions energy: -429.109 where: short stacking energy: -188.202 Base-Backbone interact. energy: -0.561 local terms energy: -174.063260 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -52.607 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: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -599.584726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.584726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.584726 (E_RNA) where: Base-Base interactions energy: -422.863 where: short stacking energy: -192.779 Base-Backbone interact. energy: -0.262 local terms energy: -176.459904 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -55.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -545.398827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.398827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.398827 (E_RNA) where: Base-Base interactions energy: -378.132 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.429 local terms energy: -166.837481 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -526.804438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.804438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.804438 (E_RNA) where: Base-Base interactions energy: -369.690 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.056 local terms energy: -157.058652 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -46.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -458.219184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.219184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.219184 (E_RNA) where: Base-Base interactions energy: -298.801 where: short stacking energy: -134.228 Base-Backbone interact. energy: -0.761 local terms energy: -158.657577 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -30.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -472.924991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.924991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.924991 (E_RNA) where: Base-Base interactions energy: -313.661 where: short stacking energy: -135.007 Base-Backbone interact. energy: -1.226 local terms energy: -158.037690 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -317.122281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.122281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.122281 (E_RNA) where: Base-Base interactions energy: -209.737 where: short stacking energy: -75.176 Base-Backbone interact. energy: -1.631 local terms energy: -105.753777 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -10.230 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: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -169.491805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.491805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.491805 (E_RNA) where: Base-Base interactions energy: -64.211 where: short stacking energy: -62.956 Base-Backbone interact. energy: -0.643 local terms energy: -104.638388 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -5.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -146.697647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.697647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.697647 (E_RNA) where: Base-Base interactions energy: -58.991 where: short stacking energy: -43.083 Base-Backbone interact. energy: 2.939 local terms energy: -90.645827 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: 2.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -614.128915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.128915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.128915 (E_RNA) where: Base-Base interactions energy: -428.687 where: short stacking energy: -179.105 Base-Backbone interact. energy: -1.322 local terms energy: -184.120030 where: bonds (distance) C4'-P energy: -35.309 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -54.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -608.834863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.834863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.834863 (E_RNA) where: Base-Base interactions energy: -415.020 where: short stacking energy: -195.506 Base-Backbone interact. energy: -0.256 local terms energy: -193.559156 where: bonds (distance) C4'-P energy: -35.230 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -40.965 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -57.853 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: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -600.738115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.738115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.738115 (E_RNA) where: Base-Base interactions energy: -422.329 where: short stacking energy: -191.396 Base-Backbone interact. energy: -0.921 local terms energy: -177.487982 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -54.106 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: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -543.750735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.750735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.750735 (E_RNA) where: Base-Base interactions energy: -381.829 where: short stacking energy: -167.846 Base-Backbone interact. energy: 0.971 local terms energy: -162.892340 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -518.961370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.961370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.961370 (E_RNA) where: Base-Base interactions energy: -356.412 where: short stacking energy: -153.136 Base-Backbone interact. energy: -0.818 local terms energy: -161.731936 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -43.520 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: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -494.867970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.867970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.867970 (E_RNA) where: Base-Base interactions energy: -337.486 where: short stacking energy: -135.681 Base-Backbone interact. energy: -0.210 local terms energy: -157.171518 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -417.724220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.724220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.724220 (E_RNA) where: Base-Base interactions energy: -273.401 where: short stacking energy: -130.788 Base-Backbone interact. energy: -0.763 local terms energy: -143.560154 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -25.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -339.027353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.027353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.027353 (E_RNA) where: Base-Base interactions energy: -207.925 where: short stacking energy: -104.997 Base-Backbone interact. energy: 0.166 local terms energy: -131.269168 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -28.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -201.361592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.361592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.361592 (E_RNA) where: Base-Base interactions energy: -87.553 where: short stacking energy: -79.612 Base-Backbone interact. energy: -0.391 local terms energy: -113.418276 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -16.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -174.191591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.191591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.191591 (E_RNA) where: Base-Base interactions energy: -60.424 where: short stacking energy: -47.665 Base-Backbone interact. energy: -0.473 local terms energy: -113.294441 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -1.649 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: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -613.200420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.200420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.200420 (E_RNA) where: Base-Base interactions energy: -422.448 where: short stacking energy: -190.601 Base-Backbone interact. energy: -1.462 local terms energy: -189.290482 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -52.758 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: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -619.053835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.053835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.053835 (E_RNA) where: Base-Base interactions energy: -418.556 where: short stacking energy: -187.628 Base-Backbone interact. energy: -0.229 local terms energy: -200.268791 where: bonds (distance) C4'-P energy: -36.001 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -57.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -590.138227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.138227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.138227 (E_RNA) where: Base-Base interactions energy: -406.423 where: short stacking energy: -177.046 Base-Backbone interact. energy: -0.163 local terms energy: -183.551880 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -53.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -537.635929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.635929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.635929 (E_RNA) where: Base-Base interactions energy: -366.882 where: short stacking energy: -157.834 Base-Backbone interact. energy: 0.018 local terms energy: -170.771984 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -534.144135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.144135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.144135 (E_RNA) where: Base-Base interactions energy: -356.743 where: short stacking energy: -166.066 Base-Backbone interact. energy: -0.260 local terms energy: -177.140722 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -48.638 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: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -493.623718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.623718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.623718 (E_RNA) where: Base-Base interactions energy: -346.968 where: short stacking energy: -134.766 Base-Backbone interact. energy: -0.910 local terms energy: -145.745824 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -31.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -463.338890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.338890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.338890 (E_RNA) where: Base-Base interactions energy: -319.721 where: short stacking energy: -124.580 Base-Backbone interact. energy: 2.134 local terms energy: -145.752237 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -344.497116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.497116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.497116 (E_RNA) where: Base-Base interactions energy: -215.525 where: short stacking energy: -101.239 Base-Backbone interact. energy: -0.467 local terms energy: -128.504411 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -176.681980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.681980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.681980 (E_RNA) where: Base-Base interactions energy: -70.771 where: short stacking energy: -63.554 Base-Backbone interact. energy: -0.404 local terms energy: -105.506638 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -0.528 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: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -169.226375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.226375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.226375 (E_RNA) where: Base-Base interactions energy: -56.118 where: short stacking energy: -49.886 Base-Backbone interact. energy: -1.012 local terms energy: -112.095911 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: 0.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -617.381235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.381235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.381235 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -177.190 Base-Backbone interact. energy: -1.194 local terms energy: -187.233093 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -51.265 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: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -602.005007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.005007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.005007 (E_RNA) where: Base-Base interactions energy: -418.229 where: short stacking energy: -193.131 Base-Backbone interact. energy: -0.100 local terms energy: -183.675717 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -55.416 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: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -594.865748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.865748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.865748 (E_RNA) where: Base-Base interactions energy: -410.982 where: short stacking energy: -186.243 Base-Backbone interact. energy: -0.062 local terms energy: -183.822346 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -55.869 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: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -550.370712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.370712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.370712 (E_RNA) where: Base-Base interactions energy: -390.280 where: short stacking energy: -162.714 Base-Backbone interact. energy: -0.772 local terms energy: -159.318943 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -42.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -524.334372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.334372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.334372 (E_RNA) where: Base-Base interactions energy: -362.580 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.016 local terms energy: -161.738691 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -38.465 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: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -541.644206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.644206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.644206 (E_RNA) where: Base-Base interactions energy: -377.928 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.176 local terms energy: -163.539903 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -442.096158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.096158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.096158 (E_RNA) where: Base-Base interactions energy: -296.658 where: short stacking energy: -133.217 Base-Backbone interact. energy: -0.474 local terms energy: -144.964734 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -32.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -334.114707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.114707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.114707 (E_RNA) where: Base-Base interactions energy: -201.051 where: short stacking energy: -91.963 Base-Backbone interact. energy: -0.471 local terms energy: -132.592945 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -17.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -170.590386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.590386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.590386 (E_RNA) where: Base-Base interactions energy: -58.106 where: short stacking energy: -57.118 Base-Backbone interact. energy: -1.640 local terms energy: -110.845121 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -2.342 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: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -158.395690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.395690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.395690 (E_RNA) where: Base-Base interactions energy: -66.451 where: short stacking energy: -62.948 Base-Backbone interact. energy: 0.468 local terms energy: -92.412374 where: bonds (distance) C4'-P energy: -35.028 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -631.147227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.147227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.147227 (E_RNA) where: Base-Base interactions energy: -441.356 where: short stacking energy: -193.056 Base-Backbone interact. energy: -2.010 local terms energy: -187.781109 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -55.915 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: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -597.047648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.047648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.047648 (E_RNA) where: Base-Base interactions energy: -416.376 where: short stacking energy: -186.349 Base-Backbone interact. energy: -0.158 local terms energy: -180.513521 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -587.860507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.860507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.860507 (E_RNA) where: Base-Base interactions energy: -406.174 where: short stacking energy: -189.699 Base-Backbone interact. energy: -0.084 local terms energy: -181.602701 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -55.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -547.368140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.368140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.368140 (E_RNA) where: Base-Base interactions energy: -367.374 where: short stacking energy: -166.859 Base-Backbone interact. energy: -1.030 local terms energy: -178.963688 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -530.945104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.945104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.945104 (E_RNA) where: Base-Base interactions energy: -373.342 where: short stacking energy: -150.695 Base-Backbone interact. energy: -0.315 local terms energy: -157.287898 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -44.120 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: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -510.253111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.253111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.253111 (E_RNA) where: Base-Base interactions energy: -359.917 where: short stacking energy: -153.388 Base-Backbone interact. energy: -0.135 local terms energy: -150.201148 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -400.868180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.868180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.868180 (E_RNA) where: Base-Base interactions energy: -265.701 where: short stacking energy: -107.769 Base-Backbone interact. energy: -2.482 local terms energy: -132.685208 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -18.846 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: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -313.063578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.063578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.063578 (E_RNA) where: Base-Base interactions energy: -182.770 where: short stacking energy: -90.432 Base-Backbone interact. energy: -0.777 local terms energy: -129.516218 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -14.705 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: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -176.531017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.531017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.531017 (E_RNA) where: Base-Base interactions energy: -72.497 where: short stacking energy: -64.017 Base-Backbone interact. energy: -0.469 local terms energy: -103.564765 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -35.707 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -7.651 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: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -153.444360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.444360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.444360 (E_RNA) where: Base-Base interactions energy: -62.296 where: short stacking energy: -38.853 Base-Backbone interact. energy: -0.741 local terms energy: -90.407878 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: 12.137 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: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -620.419842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.419842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.419842 (E_RNA) where: Base-Base interactions energy: -429.969 where: short stacking energy: -195.450 Base-Backbone interact. energy: -0.021 local terms energy: -190.430107 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -54.406 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: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -607.964140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.964140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.964140 (E_RNA) where: Base-Base interactions energy: -418.164 where: short stacking energy: -188.562 Base-Backbone interact. energy: -0.602 local terms energy: -189.197649 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -55.500 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: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -576.347933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.347933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.347933 (E_RNA) where: Base-Base interactions energy: -404.396 where: short stacking energy: -180.709 Base-Backbone interact. energy: -0.126 local terms energy: -171.825833 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -548.472289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.472289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.472289 (E_RNA) where: Base-Base interactions energy: -379.130 where: short stacking energy: -173.548 Base-Backbone interact. energy: -0.169 local terms energy: -169.173135 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -21.159 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: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -537.268927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.268927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.268927 (E_RNA) where: Base-Base interactions energy: -374.252 where: short stacking energy: -157.442 Base-Backbone interact. energy: -0.152 local terms energy: -162.865001 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -44.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -516.335210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.335210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.335210 (E_RNA) where: Base-Base interactions energy: -349.833 where: short stacking energy: -155.170 Base-Backbone interact. energy: -0.099 local terms energy: -166.403411 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -421.567202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.567202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.567202 (E_RNA) where: Base-Base interactions energy: -280.673 where: short stacking energy: -127.555 Base-Backbone interact. energy: -1.976 local terms energy: -138.918608 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -304.606529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.606529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.606529 (E_RNA) where: Base-Base interactions energy: -173.546 where: short stacking energy: -87.107 Base-Backbone interact. energy: 0.307 local terms energy: -131.367415 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -15.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -173.406490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.406490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.406490 (E_RNA) where: Base-Base interactions energy: -68.495 where: short stacking energy: -44.939 Base-Backbone interact. energy: 4.023 local terms energy: -108.934442 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: 1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -163.755635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.755635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.755635 (E_RNA) where: Base-Base interactions energy: -58.972 where: short stacking energy: -52.456 Base-Backbone interact. energy: -0.304 local terms energy: -104.479926 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -3.137 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: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -628.361829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.361829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.361829 (E_RNA) where: Base-Base interactions energy: -433.100 where: short stacking energy: -187.906 Base-Backbone interact. energy: -0.531 local terms energy: -194.730894 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -55.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -591.749772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.749772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.749772 (E_RNA) where: Base-Base interactions energy: -415.730 where: short stacking energy: -184.597 Base-Backbone interact. energy: -0.899 local terms energy: -175.120223 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -27.623 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: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -569.723682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.723682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.723682 (E_RNA) where: Base-Base interactions energy: -391.917 where: short stacking energy: -171.939 Base-Backbone interact. energy: -0.112 local terms energy: -177.695401 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -50.761 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: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -547.839566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.839566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.839566 (E_RNA) where: Base-Base interactions energy: -374.599 where: short stacking energy: -174.652 Base-Backbone interact. energy: -0.009 local terms energy: -173.231699 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -525.559746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.559746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.559746 (E_RNA) where: Base-Base interactions energy: -362.361 where: short stacking energy: -147.350 Base-Backbone interact. energy: -0.605 local terms energy: -162.593441 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -516.259359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.259359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.259359 (E_RNA) where: Base-Base interactions energy: -354.188 where: short stacking energy: -157.616 Base-Backbone interact. energy: 2.695 local terms energy: -164.765983 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -391.849028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.849028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.849028 (E_RNA) where: Base-Base interactions energy: -261.001 where: short stacking energy: -120.854 Base-Backbone interact. energy: -0.666 local terms energy: -130.182122 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -27.477 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: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -338.620798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.620798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.620798 (E_RNA) where: Base-Base interactions energy: -194.762 where: short stacking energy: -110.109 Base-Backbone interact. energy: 0.110 local terms energy: -143.968701 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -20.735 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: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -168.622972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.622972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.622972 (E_RNA) where: Base-Base interactions energy: -66.045 where: short stacking energy: -58.178 Base-Backbone interact. energy: 0.181 local terms energy: -102.759015 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -4.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -146.397871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.397871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.397871 (E_RNA) where: Base-Base interactions energy: -58.479 where: short stacking energy: -54.050 Base-Backbone interact. energy: -0.316 local terms energy: -87.603081 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -0.901 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: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -627.806606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.806606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.806606 (E_RNA) where: Base-Base interactions energy: -441.753 where: short stacking energy: -180.986 Base-Backbone interact. energy: 0.860 local terms energy: -186.913375 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -54.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -603.969219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.969219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.969219 (E_RNA) where: Base-Base interactions energy: -416.013 where: short stacking energy: -187.223 Base-Backbone interact. energy: -0.918 local terms energy: -187.038265 where: bonds (distance) C4'-P energy: -33.515 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -581.490502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.490502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.490502 (E_RNA) where: Base-Base interactions energy: -401.115 where: short stacking energy: -184.413 Base-Backbone interact. energy: -1.545 local terms energy: -178.830336 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -53.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -553.606408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.606408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.606408 (E_RNA) where: Base-Base interactions energy: -396.038 where: short stacking energy: -180.957 Base-Backbone interact. energy: -0.179 local terms energy: -157.389173 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -530.868619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.868619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.868619 (E_RNA) where: Base-Base interactions energy: -358.155 where: short stacking energy: -167.247 Base-Backbone interact. energy: 1.067 local terms energy: -173.780063 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -28.621 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: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -499.023150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.023150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.023150 (E_RNA) where: Base-Base interactions energy: -336.372 where: short stacking energy: -153.470 Base-Backbone interact. energy: -0.053 local terms energy: -162.598461 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -424.957272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.957272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.957272 (E_RNA) where: Base-Base interactions energy: -276.862 where: short stacking energy: -129.426 Base-Backbone interact. energy: -0.243 local terms energy: -147.851734 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -325.507278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.507278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.507278 (E_RNA) where: Base-Base interactions energy: -209.724 where: short stacking energy: -93.028 Base-Backbone interact. energy: -1.123 local terms energy: -114.659693 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -11.731 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: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -186.391202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.391202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.391202 (E_RNA) where: Base-Base interactions energy: -83.035 where: short stacking energy: -65.422 Base-Backbone interact. energy: 3.552 local terms energy: -106.907891 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -4.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -161.074289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.074289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.074289 (E_RNA) where: Base-Base interactions energy: -57.702 where: short stacking energy: -40.613 Base-Backbone interact. energy: -0.646 local terms energy: -102.725992 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: 3.941 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: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -612.756301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.756301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.756301 (E_RNA) where: Base-Base interactions energy: -426.024 where: short stacking energy: -176.208 Base-Backbone interact. energy: -1.656 local terms energy: -185.077124 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -47.692 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: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -598.643691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.643691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.643691 (E_RNA) where: Base-Base interactions energy: -428.910 where: short stacking energy: -196.352 Base-Backbone interact. energy: -0.326 local terms energy: -169.407953 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -55.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -581.007670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.007670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.007670 (E_RNA) where: Base-Base interactions energy: -381.888 where: short stacking energy: -177.462 Base-Backbone interact. energy: -0.938 local terms energy: -198.181871 where: bonds (distance) C4'-P energy: -36.461 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -54.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -523.527334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.527334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.527334 (E_RNA) where: Base-Base interactions energy: -362.488 where: short stacking energy: -154.049 Base-Backbone interact. energy: -0.062 local terms energy: -160.978176 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -536.289517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.289517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.289517 (E_RNA) where: Base-Base interactions energy: -370.465 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.423 local terms energy: -165.401587 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -45.355 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: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -492.550423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.550423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.550423 (E_RNA) where: Base-Base interactions energy: -328.393 where: short stacking energy: -146.618 Base-Backbone interact. energy: -0.501 local terms energy: -163.655915 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -408.274179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.274179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.274179 (E_RNA) where: Base-Base interactions energy: -262.908 where: short stacking energy: -129.937 Base-Backbone interact. energy: -1.216 local terms energy: -144.150607 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -339.032089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.032089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.032089 (E_RNA) where: Base-Base interactions energy: -227.748 where: short stacking energy: -81.110 Base-Backbone interact. energy: -0.688 local terms energy: -110.596108 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -5.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -194.217904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.217904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.217904 (E_RNA) where: Base-Base interactions energy: -81.899 where: short stacking energy: -70.672 Base-Backbone interact. energy: 3.098 local terms energy: -115.416921 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -2.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -147.311631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.311631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.311631 (E_RNA) where: Base-Base interactions energy: -54.617 where: short stacking energy: -43.939 Base-Backbone interact. energy: -0.662 local terms energy: -92.032421 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: 6.867 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)